N-[[4-(hydrazinecarbonyl)-5-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;N-(2-hydroxyethyl)-5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophene-3-carboxamide

C54H59F6N9O15S6 — CID 87632528

IUPACN-[[4-(hydrazinecarbonyl)-5-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;N-(2-hydroxyethyl)-5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophene-3-carboxamide
SMILESCOc1cccc(C(=O)NCc2cc(C(=O)NCCO)c(S(=O)(=O)N3CCC(Nc4cccc(S(=O)(=O)C(F)(F)F)c4)CC3)s2)c1.COc1cccc(C(=O)NCc2cc(C(=O)NN)c(S(=O)(=O)N3CCC(Nc4cccc(S(=O)(=O)C(F)(F)F)c4)CC3)s2)c1
InChIInChI=1S/C28H31F3N4O8S3.C26H28F3N5O7S3/c1-43-21-6-2-4-18(14-21)25(37)33-17-22-16-24(26(38)32-10-13-36)27(44-22)46(41,42)35-11-8-19(9-12-35)34-20-5-3-7-23(15-20)45(39,40)28(29,30)31;1-41-19-6-2-4-16(12-19)23(35)31-15-20-14-22(24(36)33-30)25(42-20)44(39,40)34-10-8-17(9-11-34)32-18-5-3-7-21(13-18)43(37,38)26(27,28)29/h2-7,14-16,19,34,36H,8-13,17H2,1H3,(H,32,38)(H,33,37);2-7,12-14,17,32H,8-11,15,30H2,1H3,(H,31,35)(H,33,36)
InChIKeyFRVSGIQOTWMTPV-UHFFFAOYSA-N
MW1380.50 g/mol
LogP5.82
Rot. Bonds22

About N-[[4-(hydrazinecarbonyl)-5-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;N-(2-hydroxyethyl)-5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophene-3-carboxamide

N-[[4-(hydrazinecarbonyl)-5-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;N-(2-hydroxyethyl)-5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophene-3-carboxamide (PubChem CID 87632528) has the molecular formula C54H59F6N9O15S6 and a molecular weight of 1380.50 g/mol. Its IUPAC name is N-[[4-(hydrazinecarbonyl)-5-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;N-(2-hydroxyethyl)-5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(hydrazinecarbonyl)-5-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;N-(2-hydroxyethyl)-5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophene-3-carboxamide
PubChem CID87632528
Molecular FormulaC54H59F6N9O15S6
Molecular Weight1380.50 g/mol
Exact Mass1379.24
IUPAC NameN-[[4-(hydrazinecarbonyl)-5-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;N-(2-hydroxyethyl)-5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophene-3-carboxamide
SMILESCOc1cccc(C(=O)NCc2cc(C(=O)NCCO)c(S(=O)(=O)N3CCC(Nc4cccc(S(=O)(=O)C(F)(F)F)c4)CC3)s2)c1.COc1cccc(C(=O)NCc2cc(C(=O)NN)c(S(=O)(=O)N3CCC(Nc4cccc(S(=O)(=O)C(F)(F)F)c4)CC3)s2)c1
InChIInChI=1S/C28H31F3N4O8S3.C26H28F3N5O7S3/c1-43-21-6-2-4-18(14-21)25(37)33-17-22-16-24(26(38)32-10-13-36)27(44-22)46(41,42)35-11-8-19(9-12-35)34-20-5-3-7-23(15-20)45(39,40)28(29,30)31;1-41-19-6-2-4-16(12-19)23(35)31-15-20-14-22(24(36)33-30)25(42-20)44(39,40)34-10-8-17(9-11-34)32-18-5-3-7-21(13-18)43(37,38)26(27,28)29/h2-7,14-16,19,34,36H,8-13,17H2,1H3,(H,32,38)(H,33,37);2-7,12-14,17,32H,8-11,15,30H2,1H3,(H,31,35)(H,33,36)
InChIKeyFRVSGIQOTWMTPV-UHFFFAOYSA-N
XLogP5.82
TPSA348.21 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001380.50
LogP ≤ 55.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophene-3-carboxamide
CID 15908250
[5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-3-yl] hydrogen carbonate
CID 70376089
N-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 57443892
ethoxyethane;5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophene-3-carboxylic acid
CID 158995693
N-[[5-[4-[3-(dimethylamino)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 57443879
3-methoxy-N-[[5-[4-(3-nitroanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 57443884
3-methoxy-N-[[5-[4-[[2-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 68659062
3-methoxy-N-[[5-[4-[3-(1,3-oxazol-2-yl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 67401428
benzamide;N-[[5-[4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 160839298
N-[[5-[4-(cyclohexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 142788761
N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 161356718
3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10185063

Frequently Asked Questions

What is the IUPAC name of N-[[4-(hydrazinecarbonyl)-5-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;N-(2-hydroxyethyl)-5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophene-3-carboxamide?
The IUPAC name of N-[[4-(hydrazinecarbonyl)-5-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;N-(2-hydroxyethyl)-5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophene-3-carboxamide (CID 87632528) is N-[[4-(hydrazinecarbonyl)-5-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;N-(2-hydroxyethyl)-5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophene-3-carboxamide.
What is the SMILES notation for N-[[4-(hydrazinecarbonyl)-5-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;N-(2-hydroxyethyl)-5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophene-3-carboxamide?
The canonical SMILES for N-[[4-(hydrazinecarbonyl)-5-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;N-(2-hydroxyethyl)-5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophene-3-carboxamide is COc1cccc(C(=O)NCc2cc(C(=O)NCCO)c(S(=O)(=O)N3CCC(Nc4cccc(S(=O)(=O)C(F)(F)F)c4)CC3)s2)c1.COc1cccc(C(=O)NCc2cc(C(=O)NN)c(S(=O)(=O)N3CCC(Nc4cccc(S(=O)(=O)C(F)(F)F)c4)CC3)s2)c1.
What is the InChIKey of N-[[4-(hydrazinecarbonyl)-5-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;N-(2-hydroxyethyl)-5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophene-3-carboxamide?
The InChIKey is FRVSGIQOTWMTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O8S3.C26H28F3N5O7S3/c1-43-21-6-2-4-18(14-21)25(37)33-17-22-16-24(26(38)32-10-13-36)27(44-22)46(41,42)35-11-8-19(9-12-35)34-20-5-3-7-23(15-20)45(39,40)28(29,30)31;1-41-19-6-2-4-16(12-19)23(35)31-15-20-14-22(24(36)33-30)25(42-20)44(39,40)34-10-8-17(9-11-34)32-18-5-3-7-21(13-18)43(37,38)26(27,28)29/h2-7,14-16,19,34,36H,8-13,17H2,1H3,(H,32,38)(H,33,37);2-7,12-14,17,32H,8-11,15,30H2,1H3,(H,31,35)(H,33,36).
What are the key properties of N-[[4-(hydrazinecarbonyl)-5-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;N-(2-hydroxyethyl)-5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophene-3-carboxamide?
N-[[4-(hydrazinecarbonyl)-5-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;N-(2-hydroxyethyl)-5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophene-3-carboxamide has a molecular weight of 1380.50 g/mol, XLogP of 5.82, 22 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(hydrazinecarbonyl)-5-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;N-(2-hydroxyethyl)-5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[3-(trifluoromethylsulfonyl)anilino]piperidin-1-yl]sulfonylthiophene-3-carboxamide is sourced from PubChem (CID 87632528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).