N-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide

C99H111F3N18O14S4 — CID 157156683

IUPACN-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESCN(C(=O)C(F)(F)F)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O.CN(C(=O)C1CCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(=O)OC(C)(C)C.CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CC1CCC(C(N)=O)CC1.CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(=O)OC(C)(C)C
InChIInChI=1S/C28H35N5O3S.C27H28N4O4S.C26H32N4O4S.C18H16F3N5O3S/c1-32(27(36)20-6-3-2-4-7-20)21-13-14-23-22(16-21)30-28(31-26(35)24-8-5-15-37-24)33(23)17-18-9-11-19(12-10-18)25(29)34;1-27(2,3)35-23(32)14-15-31-21-13-12-19(30(4)25(34)18-9-6-5-7-10-18)17-20(21)28-26(31)29-24(33)22-11-8-16-36-22;1-26(2,3)34-22(31)13-14-30-20-12-11-18(29(4)24(33)17-8-5-6-9-17)16-19(20)27-25(30)28-23(32)21-10-7-15-35-21;1-25(16(29)18(19,20)21)10-4-5-12-11(9-10)23-17(26(12)7-6-14(22)27)24-15(28)13-3-2-8-30-13/h5,8,13-16,18-20H,2-4,6-7,9-12,17H2,1H3,(H2,29,34)(H,30,31,35);5-13,16-17H,14-15H2,1-4H3,(H,28,29,33);7,10-12,15-17H,5-6,8-9,13-14H2,1-4H3,(H,27,28,32);2-5,8-9H,6-7H2,1H3,(H2,22,27)(H,23,24,28)
InChIKeyALWTYWJTCOSALB-UHFFFAOYSA-N
MW1962.35 g/mol
LogP18.53
Rot. Bonds27

About N-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 157156683) has the molecular formula C99H111F3N18O14S4 and a molecular weight of 1962.35 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID157156683
Molecular FormulaC99H111F3N18O14S4
Molecular Weight1962.35 g/mol
Exact Mass1960.74
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESCN(C(=O)C(F)(F)F)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O.CN(C(=O)C1CCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(=O)OC(C)(C)C.CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CC1CCC(C(N)=O)CC1.CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(=O)OC(C)(C)C
InChIInChI=1S/C28H35N5O3S.C27H28N4O4S.C26H32N4O4S.C18H16F3N5O3S/c1-32(27(36)20-6-3-2-4-7-20)21-13-14-23-22(16-21)30-28(31-26(35)24-8-5-15-37-24)33(23)17-18-9-11-19(12-10-18)25(29)34;1-27(2,3)35-23(32)14-15-31-21-13-12-19(30(4)25(34)18-9-6-5-7-10-18)17-20(21)28-26(31)29-24(33)22-11-8-16-36-22;1-26(2,3)34-22(31)13-14-30-20-12-11-18(29(4)24(33)17-8-5-6-9-17)16-19(20)27-25(30)28-23(32)21-10-7-15-35-21;1-25(16(29)18(19,20)21)10-4-5-12-11(9-10)23-17(26(12)7-6-14(22)27)24-15(28)13-3-2-8-30-13/h5,8,13-16,18-20H,2-4,6-7,9-12,17H2,1H3,(H2,29,34)(H,30,31,35);5-13,16-17H,14-15H2,1-4H3,(H,28,29,33);7,10-12,15-17H,5-6,8-9,13-14H2,1-4H3,(H,27,28,32);2-5,8-9H,6-7H2,1H3,(H2,22,27)(H,23,24,28)
InChIKeyALWTYWJTCOSALB-UHFFFAOYSA-N
XLogP18.53
TPSA407.70 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds27
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001962.35
LogP ≤ 518.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze N-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

2-Aminobenzimidazole with trans-stilbene, 8m
CID 25190557
N-[5-[(2-cyclopentylacetyl)-methylamino]-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazol-2-yl]-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 58742927
Tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate
CID 58742566
Tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate
CID 58742647
Ethyl 3-[6-[cyclohexanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate
CID 58742653
(4-{5-[5-(benzoyl-methyl-amino)-1-(2-carbamoyl-ethyl)-1H-benzoimidazol-2-ylcarbamoyl]-thiophen-2-yl}-thiazol-2-yl)-carbamic acid tert-butyl ester
CID 60035946
4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]benzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(3-imidazol-1-ylpropyl)benzimidazol-2-yl]-4-ethynylbenzamide;N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 91369679
2-(3-fluorophenyl)-N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]acetamide;3-iodo-4-methyl-N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]benzamide;N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide;N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]thiophene-3-carboxamide;5-methyl-N-(3-methylbutyl)-N-[(1-propylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide;5-methyl-N-(2-methylpropyl)-N-[(1-propylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide;5-methyl-N-pentyl-N-[(1-propylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 158328653
N-[1-(6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(4-cyanophenyl)thiophene-2-carboxamide;tert-butyl 2-[2-[[5-(4-cyanophenyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;carbon dioxide;4-thiophen-2-ylbenzonitrile;hydrochloride
CID 158802323
N-[1-(3-aminocyclobutyl)-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide;tert-butyl N-[3-[5-[cyclohexanecarbonyl(methyl)amino]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-1-yl]cyclobutyl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid;hydrochloride
CID 158866248
N-butyl-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide;2,6-difluoro-N-[(4-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)benzamide;2,6-difluoro-N-[(4-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)thiophene-2-carboxamide;2,4,5-trifluoro-N-[(4-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)benzamide;2,4,5-trifluoro-N-[(4-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide
CID 158893694
N-butyl-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-5-methylthiophene-2-carboxamide;2-(3-fluorophenyl)-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)acetamide;2-(4-fluorophenyl)-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)acetamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-5-methyl-N-(3-methylbutyl)thiophene-2-carboxamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-5-methyl-N-(2-methylpropyl)thiophene-2-carboxamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-5-methyl-N-pentylthiophene-2-carboxamide
CID 159185472

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide (CID 157156683) is N-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide is CN(C(=O)C(F)(F)F)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(N)=O.CN(C(=O)C1CCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(=O)OC(C)(C)C.CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CC1CCC(C(N)=O)CC1.CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(=O)OC(C)(C)C.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is ALWTYWJTCOSALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S.C27H28N4O4S.C26H32N4O4S.C18H16F3N5O3S/c1-32(27(36)20-6-3-2-4-7-20)21-13-14-23-22(16-21)30-28(31-26(35)24-8-5-15-37-24)33(23)17-18-9-11-19(12-10-18)25(29)34;1-27(2,3)35-23(32)14-15-31-21-13-12-19(30(4)25(34)18-9-6-5-7-10-18)17-20(21)28-26(31)29-24(33)22-11-8-16-36-22;1-26(2,3)34-22(31)13-14-30-20-12-11-18(29(4)24(33)17-8-5-6-9-17)16-19(20)27-25(30)28-23(32)21-10-7-15-35-21;1-25(16(29)18(19,20)21)10-4-5-12-11(9-10)23-17(26(12)7-6-14(22)27)24-15(28)13-3-2-8-30-13/h5,8,13-16,18-20H,2-4,6-7,9-12,17H2,1H3,(H2,29,34)(H,30,31,35);5-13,16-17H,14-15H2,1-4H3,(H,28,29,33);7,10-12,15-17H,5-6,8-9,13-14H2,1-4H3,(H,27,28,32);2-5,8-9H,6-7H2,1H3,(H2,22,27)(H,23,24,28).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 1962.35 g/mol, XLogP of 18.53, 27 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide;tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate;N-[1-[(4-carbamoylcyclohexyl)methyl]-5-[cyclohexanecarbonyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 157156683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).