N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide

C26H22N6O4S — CID 25190529

IUPACN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cocn3)s1)n2CCC(N)=O
InChIInChI=1S/C26H22N6O4S/c1-31(25(35)16-5-3-2-4-6-16)17-7-8-20-18(13-17)29-26(32(20)12-11-23(27)33)30-24(34)22-10-9-21(37-22)19-14-36-15-28-19/h2-10,13-15H,11-12H2,1H3,(H2,27,33)(H,29,30,34)
InChIKeyFKSIZOYGWLPYOT-UHFFFAOYSA-N
MW514.57 g/mol
LogP4.16
Rot. Bonds8

About N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide

N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide (PubChem CID 25190529) has the molecular formula C26H22N6O4S and a molecular weight of 514.57 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide
PubChem CID25190529
Molecular FormulaC26H22N6O4S
Molecular Weight514.57 g/mol
Exact Mass514.14
IUPAC NameN-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cocn3)s1)n2CCC(N)=O
InChIInChI=1S/C26H22N6O4S/c1-31(25(35)16-5-3-2-4-6-16)17-7-8-20-18(13-17)29-26(32(20)12-11-23(27)33)30-24(34)22-10-9-21(37-22)19-14-36-15-28-19/h2-10,13-15H,11-12H2,1H3,(H2,27,33)(H,29,30,34)
InChIKeyFKSIZOYGWLPYOT-UHFFFAOYSA-N
XLogP4.16
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(1,3-oxazol-2-yl)thiophene-2-carboxamide
CID 25190528
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 25190530
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(2-methyl-1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 25190531
N-[5-(methylamino)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 134277652
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-1,3-oxazole-4-carboxamide
CID 25190515
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-formylthiophene-2-carboxamide
CID 25190521
2-Aminobenzimidazole with trans-stilbene, 8u
CID 25190564
N-(1-(2-hydroxy-2-methylpropyl)-5-(N-methylbenzamido)-1H-benzo[d]imidazol-2(3H)-ylidene)-5-(2-methyloxazol-5-yl)thiophene-2-carboxamide
CID 44573146
N-[5-[cyclohexanecarbonyl(methyl)amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 134277604
N-[5-[cyclopropanecarbonyl(methyl)amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 134277675
N-[5-[acetyl(methyl)amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 134277676
N-[5-[methyl-[(2S)-2-morpholin-4-ylpropanoyl]amino]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
CID 134277797

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide (CID 25190529) is N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cocn3)s1)n2CCC(N)=O.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide?
The InChIKey is FKSIZOYGWLPYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4S/c1-31(25(35)16-5-3-2-4-6-16)17-7-8-20-18(13-17)29-26(32(20)12-11-23(27)33)30-24(34)22-10-9-21(37-22)19-14-36-15-28-19/h2-10,13-15H,11-12H2,1H3,(H2,27,33)(H,29,30,34).
What are the key properties of N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide?
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 25190529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).