(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methylpropan-2-amine

C25H29ClN4O2 — CID 163526880

About (2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methylpropan-2-amine

(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methylpropan-2-amine (PubChem CID 163526880) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is (2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methylpropan-2-amine.

Molecular Properties

• Compound Name: (2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methylpropan-2-amine
• PubChem CID: 163526880
• Molecular Formula: C25H29ClN4O2
• Molecular Weight: 452.99 g/mol
• Exact Mass: 452.20
• IUPAC Name: (2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methylpropan-2-amine
• SMILES: CN[C@@H](C)Cn1c(CCc2ccc(OC)c(Cl)c2)nc2cc(-c3c(C)noc3C)ccc21
• InChI: InChI=1S/C25H29ClN4O2/c1-15(27-4)14-30-22-9-8-19(25-16(2)29-32-17(25)3)13-21(22)28-24(30)11-7-18-6-10-23(31-5)20(26)12-18/h6,8-10,12-13,15,27H,7,11,14H2,1-5H3/t15-/m0/s1
• InChIKey: DPNVMWGIICPJSO-HNNXBMFYSA-N
• XLogP: 5.36
• TPSA: 65.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.99
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methylpropan-2-amine?

The IUPAC name of (2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methylpropan-2-amine (CID 163526880) is (2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methylpropan-2-amine.

What is the SMILES notation for (2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methylpropan-2-amine?

The canonical SMILES for (2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methylpropan-2-amine is CN[C@@H](C)Cn1c(CCc2ccc(OC)c(Cl)c2)nc2cc(-c3c(C)noc3C)ccc21.

What is the InChIKey of (2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methylpropan-2-amine?

The InChIKey is DPNVMWGIICPJSO-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-15(27-4)14-30-22-9-8-19(25-16(2)29-32-17(25)3)13-21(22)28-24(30)11-7-18-6-10-23(31-5)20(26)12-18/h6,8-10,12-13,15,27H,7,11,14H2,1-5H3/t15-/m0/s1.

What are the key properties of (2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methylpropan-2-amine?

(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methylpropan-2-amine has a molecular weight of 452.99 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 163526880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).