1-cyclohexyl-2-(furan-2-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide

C31H29N5O3S — CID 46881903

IUPAC1-cyclohexyl-2-(furan-2-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)c1cscn1)c1ccc2c(c1)nc(-c1ccco1)n2C1CCCCC1
InChIInChI=1S/C31H29N5O3S/c37-22-9-10-24-23(15-22)20(16-32-24)14-25(27-17-40-18-33-27)35-31(38)19-8-11-28-26(13-19)34-30(29-7-4-12-39-29)36(28)21-5-2-1-3-6-21/h4,7-13,15-18,21,25,32,37H,1-3,5-6,14H2,(H,35,38)/t25-/m0/s1
InChIKeyXSBJJPNRCHZCEH-VWLOTQADSA-N
MW551.67 g/mol
LogP7.16
Rot. Bonds7

About 1-cyclohexyl-2-(furan-2-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide

1-cyclohexyl-2-(furan-2-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide (PubChem CID 46881903) has the molecular formula C31H29N5O3S and a molecular weight of 551.67 g/mol. Its IUPAC name is 1-cyclohexyl-2-(furan-2-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-2-(furan-2-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide
PubChem CID46881903
Molecular FormulaC31H29N5O3S
Molecular Weight551.67 g/mol
Exact Mass551.20
IUPAC Name1-cyclohexyl-2-(furan-2-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)c1cscn1)c1ccc2c(c1)nc(-c1ccco1)n2C1CCCCC1
InChIInChI=1S/C31H29N5O3S/c37-22-9-10-24-23(15-22)20(16-32-24)14-25(27-17-40-18-33-27)35-31(38)19-8-11-28-26(13-19)34-30(29-7-4-12-39-29)36(28)21-5-2-1-3-6-21/h4,7-13,15-18,21,25,32,37H,1-3,5-6,14H2,(H,35,38)/t25-/m0/s1
InChIKeyXSBJJPNRCHZCEH-VWLOTQADSA-N
XLogP7.16
TPSA108.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-cyclohexyl-2-(furan-2-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(furan-2-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-cyclohexyl-2-(furan-2-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide (CID 46881903) is 1-cyclohexyl-2-(furan-2-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclohexyl-2-(furan-2-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclohexyl-2-(furan-2-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide is O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)c1cscn1)c1ccc2c(c1)nc(-c1ccco1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(furan-2-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide?
The InChIKey is XSBJJPNRCHZCEH-VWLOTQADSA-N. The full InChI is InChI=1S/C31H29N5O3S/c37-22-9-10-24-23(15-22)20(16-32-24)14-25(27-17-40-18-33-27)35-31(38)19-8-11-28-26(13-19)34-30(29-7-4-12-39-29)36(28)21-5-2-1-3-6-21/h4,7-13,15-18,21,25,32,37H,1-3,5-6,14H2,(H,35,38)/t25-/m0/s1.
What are the key properties of 1-cyclohexyl-2-(furan-2-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide?
1-cyclohexyl-2-(furan-2-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 7.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(furan-2-yl)-N-[(1S)-2-(5-hydroxy-1H-indol-3-yl)-1-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 46881903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).