(4S)-1-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]azetidin-2-one

C29H31ClN4O4 — CID 163409138

About (4S)-1-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]azetidin-2-one

(4S)-1-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]azetidin-2-one (PubChem CID 163409138) has the molecular formula C29H31ClN4O4 and a molecular weight of 535.04 g/mol. Its IUPAC name is (4S)-1-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]azetidin-2-one.

Molecular Properties

• Compound Name: (4S)-1-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]azetidin-2-one
• PubChem CID: 163409138
• Molecular Formula: C29H31ClN4O4
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.20
• IUPAC Name: (4S)-1-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]azetidin-2-one
• SMILES: COc1ccc(N2C(=O)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(OC)CC2)cc1Cl
• InChI: InChI=1S/C29H31ClN4O4/c1-16-28(17(2)38-32-16)18-5-11-24-23(13-18)31-29(34(24)19-6-9-21(36-3)10-7-19)25-15-27(35)33(25)20-8-12-26(37-4)22(30)14-20/h5,8,11-14,19,21,25H,6-7,9-10,15H2,1-4H3/t19?,21?,25-/m0/s1
• InChIKey: BCTFYSPPQVQDML-AJPKXHFHSA-N
• XLogP: 6.58
• TPSA: 82.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]azetidin-2-one?

The IUPAC name of (4S)-1-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]azetidin-2-one (CID 163409138) is (4S)-1-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]azetidin-2-one.

What is the SMILES notation for (4S)-1-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]azetidin-2-one?

The canonical SMILES for (4S)-1-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]azetidin-2-one is COc1ccc(N2C(=O)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCC(OC)CC2)cc1Cl.

What is the InChIKey of (4S)-1-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]azetidin-2-one?

The InChIKey is BCTFYSPPQVQDML-AJPKXHFHSA-N. The full InChI is InChI=1S/C29H31ClN4O4/c1-16-28(17(2)38-32-16)18-5-11-24-23(13-18)31-29(34(24)19-6-9-21(36-3)10-7-19)25-15-27(35)33(25)20-8-12-26(37-4)22(30)14-20/h5,8,11-14,19,21,25H,6-7,9-10,15H2,1-4H3/t19?,21?,25-/m0/s1.

What are the key properties of (4S)-1-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]azetidin-2-one?

(4S)-1-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]azetidin-2-one has a molecular weight of 535.04 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(3-chloro-4-methoxyphenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]azetidin-2-one is sourced from PubChem (CID 163409138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).