(2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)benzimidazol-1-yl]acetamide

C31H35N3OS — CID 126962399

IUPAC(2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)benzimidazol-1-yl]acetamide
SMILESO=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(-c3ccccc3)s2)nc2ccccc21
InChIInChI=1S/C31H35N3OS/c35-31(32-24-16-8-3-9-17-24)29(23-14-6-2-7-15-23)34-26-19-11-10-18-25(26)33-30(34)28-21-20-27(36-28)22-12-4-1-5-13-22/h1,4-5,10-13,18-21,23-24,29H,2-3,6-9,14-17H2,(H,32,35)/t29-/m0/s1
InChIKeyAUFPVOAEDLSRHU-LJAQVGFWSA-N
MW497.71 g/mol
LogP8.00
Rot. Bonds6

About (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)benzimidazol-1-yl]acetamide

(2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)benzimidazol-1-yl]acetamide (PubChem CID 126962399) has the molecular formula C31H35N3OS and a molecular weight of 497.71 g/mol. Its IUPAC name is (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound Name(2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)benzimidazol-1-yl]acetamide
PubChem CID126962399
Molecular FormulaC31H35N3OS
Molecular Weight497.71 g/mol
Exact Mass497.25
IUPAC Name(2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)benzimidazol-1-yl]acetamide
SMILESO=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(-c3ccccc3)s2)nc2ccccc21
InChIInChI=1S/C31H35N3OS/c35-31(32-24-16-8-3-9-17-24)29(23-14-6-2-7-15-23)34-26-19-11-10-18-25(26)33-30(34)28-21-20-27(36-28)22-12-4-1-5-13-22/h1,4-5,10-13,18-21,23-24,29H,2-3,6-9,14-17H2,(H,32,35)/t29-/m0/s1
InChIKeyAUFPVOAEDLSRHU-LJAQVGFWSA-N
XLogP8.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.71
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)benzimidazol-1-yl]acetamide?
The IUPAC name of (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)benzimidazol-1-yl]acetamide (CID 126962399) is (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)benzimidazol-1-yl]acetamide?
The canonical SMILES for (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)benzimidazol-1-yl]acetamide is O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(-c3ccccc3)s2)nc2ccccc21.
What is the InChIKey of (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)benzimidazol-1-yl]acetamide?
The InChIKey is AUFPVOAEDLSRHU-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35N3OS/c35-31(32-24-16-8-3-9-17-24)29(23-14-6-2-7-15-23)34-26-19-11-10-18-25(26)33-30(34)28-21-20-27(36-28)22-12-4-1-5-13-22/h1,4-5,10-13,18-21,23-24,29H,2-3,6-9,14-17H2,(H,32,35)/t29-/m0/s1.
What are the key properties of (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)benzimidazol-1-yl]acetamide?
(2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)benzimidazol-1-yl]acetamide has a molecular weight of 497.71 g/mol, XLogP of 8.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,2-dicyclohexyl-2-[2-(5-phenylthiophen-2-yl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 126962399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).