(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide

C26H30ClN3O2 — CID 68694608

IUPAC(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide
SMILESO=C(NC1CCCCC1)[C@H](C1CCOCC1)n1c(-c2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C26H30ClN3O2/c27-20-12-10-19(11-13-20)25-29-22-8-4-5-9-23(22)30(25)24(18-14-16-32-17-15-18)26(31)28-21-6-2-1-3-7-21/h4-5,8-13,18,21,24H,1-3,6-7,14-17H2,(H,28,31)/t24-/m0/s1
InChIKeyABDCDPWCDDPIKP-DEOSSOPVSA-N
MW452.00 g/mol
LogP5.77
Rot. Bonds5

About (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide

(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide (PubChem CID 68694608) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide
PubChem CID68694608
Molecular FormulaC26H30ClN3O2
Molecular Weight452.00 g/mol
Exact Mass451.20
IUPAC Name(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide
SMILESO=C(NC1CCCCC1)[C@H](C1CCOCC1)n1c(-c2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C26H30ClN3O2/c27-20-12-10-19(11-13-20)25-29-22-8-4-5-9-23(22)30(25)24(18-14-16-32-17-15-18)26(31)28-21-6-2-1-3-7-21/h4-5,8-13,18,21,24H,1-3,6-7,14-17H2,(H,28,31)/t24-/m0/s1
InChIKeyABDCDPWCDDPIKP-DEOSSOPVSA-N
XLogP5.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.00
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide?
The IUPAC name of (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide (CID 68694608) is (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide.
What is the SMILES notation for (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide?
The canonical SMILES for (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide is O=C(NC1CCCCC1)[C@H](C1CCOCC1)n1c(-c2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide?
The InChIKey is ABDCDPWCDDPIKP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c27-20-12-10-19(11-13-20)25-29-22-8-4-5-9-23(22)30(25)24(18-14-16-32-17-15-18)26(31)28-21-6-2-1-3-7-21/h4-5,8-13,18,21,24H,1-3,6-7,14-17H2,(H,28,31)/t24-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide?
(2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide has a molecular weight of 452.00 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 68694608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).