3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-dichlorophenyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide

C26H26Cl3N5O2S — CID 10370978

About 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-dichlorophenyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide

3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-dichlorophenyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide (PubChem CID 10370978) has the molecular formula C26H26Cl3N5O2S and a molecular weight of 578.95 g/mol. Its IUPAC name is 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-dichlorophenyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-dichlorophenyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide
• PubChem CID: 10370978
• Molecular Formula: C26H26Cl3N5O2S
• Molecular Weight: 578.95 g/mol
• Exact Mass: 577.09
• IUPAC Name: 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-dichlorophenyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide
• SMILES: CC(C)N1CCC(NC(=O)c2cnc(-c3c(Cl)cccc3Cl)n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
• InChI: InChI=1S/C26H26Cl3N5O2S/c1-15(2)33-10-8-16(9-11-33)31-26(35)20-13-30-25(24-18(27)4-3-5-19(24)28)34(20)14-17-12-21(36-32-17)22-6-7-23(29)37-22/h3-7,12-13,15-16H,8-11,14H2,1-2H3,(H,31,35)
• InChIKey: FHKKZQRMEGCAFW-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 76.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.95
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-dichlorophenyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide?

The IUPAC name of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-dichlorophenyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide (CID 10370978) is 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-dichlorophenyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide.

What is the SMILES notation for 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-dichlorophenyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide?

The canonical SMILES for 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-dichlorophenyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide is CC(C)N1CCC(NC(=O)c2cnc(-c3c(Cl)cccc3Cl)n2Cc2cc(-c3ccc(Cl)s3)on2)CC1.

What is the InChIKey of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-dichlorophenyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide?

The InChIKey is FHKKZQRMEGCAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl3N5O2S/c1-15(2)33-10-8-16(9-11-33)31-26(35)20-13-30-25(24-18(27)4-3-5-19(24)28)34(20)14-17-12-21(36-32-17)22-6-7-23(29)37-22/h3-7,12-13,15-16H,8-11,14H2,1-2H3,(H,31,35).

What are the key properties of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-dichlorophenyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide?

3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-dichlorophenyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide has a molecular weight of 578.95 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-dichlorophenyl)-N-(1-propan-2-ylpiperidin-4-yl)imidazole-4-carboxamide is sourced from PubChem (CID 10370978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).