2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide

C25H27N5O2S — CID 51727048

About 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide

2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide (PubChem CID 51727048) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
• PubChem CID: 51727048
• Molecular Formula: C25H27N5O2S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.19
• IUPAC Name: 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
• SMILES: COc1cccc([C@@H](NC(=O)CSc2nccn2-c2ccc(C)c(C)c2)c2nccn2C)c1
• InChI: InChI=1S/C25H27N5O2S/c1-17-8-9-20(14-18(17)2)30-13-11-27-25(30)33-16-22(31)28-23(24-26-10-12-29(24)3)19-6-5-7-21(15-19)32-4/h5-15,23H,16H2,1-4H3,(H,28,31)/t23-/m1/s1
• InChIKey: PUPMTCUTKNATQN-HSZRJFAPSA-N
• XLogP: 4.23
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?

The IUPAC name of 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide (CID 51727048) is 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide is COc1cccc([C@@H](NC(=O)CSc2nccn2-c2ccc(C)c(C)c2)c2nccn2C)c1.

What is the InChIKey of 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?

The InChIKey is PUPMTCUTKNATQN-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-17-8-9-20(14-18(17)2)30-13-11-27-25(30)33-16-22(31)28-23(24-26-10-12-29(24)3)19-6-5-7-21(15-19)32-4/h5-15,23H,16H2,1-4H3,(H,28,31)/t23-/m1/s1.

What are the key properties of 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide?

2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide has a molecular weight of 461.59 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 51727048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).