N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide

C29H29ClN4O3S — CID 98443032

About N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide

N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 98443032) has the molecular formula C29H29ClN4O3S and a molecular weight of 549.10 g/mol. Its IUPAC name is N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 98443032
• Molecular Formula: C29H29ClN4O3S
• Molecular Weight: 549.10 g/mol
• Exact Mass: 548.16
• IUPAC Name: N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
• SMILES: Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2NC(=O)CN(C[C@H]2CCCO2)C(=O)c2cccs2)cc1C
• InChI: InChI=1S/C29H29ClN4O3S/c1-19-7-12-23(15-20(19)2)34-17-25(21-8-10-22(30)11-9-21)31-29(34)32-27(35)18-33(16-24-5-3-13-37-24)28(36)26-6-4-14-38-26/h4,6-12,14-15,17,24H,3,5,13,16,18H2,1-2H3,(H,31,32,35)/t24-/m1/s1
• InChIKey: QURMEIUHIRVNNE-XMMPIXPASA-N
• XLogP: 6.13
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.10
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide (CID 98443032) is N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide is Cc1ccc(-n2cc(-c3ccc(Cl)cc3)nc2NC(=O)CN(C[C@H]2CCCO2)C(=O)c2cccs2)cc1C.

What is the InChIKey of N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide?

The InChIKey is QURMEIUHIRVNNE-XMMPIXPASA-N. The full InChI is InChI=1S/C29H29ClN4O3S/c1-19-7-12-23(15-20(19)2)34-17-25(21-8-10-22(30)11-9-21)31-29(34)32-27(35)18-33(16-24-5-3-13-37-24)28(36)26-6-4-14-38-26/h4,6-12,14-15,17,24H,3,5,13,16,18H2,1-2H3,(H,31,32,35)/t24-/m1/s1.

What are the key properties of N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide?

N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 549.10 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(4-chlorophenyl)-1-(3,4-dimethylphenyl)imidazol-2-yl]amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 98443032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).