3-[1-(4-chlorobenzoyl)-3-(2,2-dimethylpropanoyl)-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]indolizin-2-yl]-2,2-dimethyl-N-methylsulfonylpropanamide

C31H34ClN3O6S2 — CID 58505625

About 3-[1-(4-chlorobenzoyl)-3-(2,2-dimethylpropanoyl)-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]indolizin-2-yl]-2,2-dimethyl-N-methylsulfonylpropanamide

3-[1-(4-chlorobenzoyl)-3-(2,2-dimethylpropanoyl)-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]indolizin-2-yl]-2,2-dimethyl-N-methylsulfonylpropanamide (PubChem CID 58505625) has the molecular formula C31H34ClN3O6S2 and a molecular weight of 644.22 g/mol. Its IUPAC name is 3-[1-(4-chlorobenzoyl)-3-(2,2-dimethylpropanoyl)-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]indolizin-2-yl]-2,2-dimethyl-N-methylsulfonylpropanamide.

Molecular Properties

• Compound Name: 3-[1-(4-chlorobenzoyl)-3-(2,2-dimethylpropanoyl)-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]indolizin-2-yl]-2,2-dimethyl-N-methylsulfonylpropanamide
• PubChem CID: 58505625
• Molecular Formula: C31H34ClN3O6S2
• Molecular Weight: 644.22 g/mol
• Exact Mass: 643.16
• IUPAC Name: 3-[1-(4-chlorobenzoyl)-3-(2,2-dimethylpropanoyl)-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]indolizin-2-yl]-2,2-dimethyl-N-methylsulfonylpropanamide
• SMILES: Cc1nc(COc2ccc3c(C(=O)c4ccc(Cl)cc4)c(CC(C)(C)C(=O)NS(C)(=O)=O)c(C(=O)C(C)(C)C)n3c2)cs1
• InChI: InChI=1S/C31H34ClN3O6S2/c1-18-33-21(17-42-18)16-41-22-12-13-24-25(27(36)19-8-10-20(32)11-9-19)23(14-31(5,6)29(38)34-43(7,39)40)26(35(24)15-22)28(37)30(2,3)4/h8-13,15,17H,14,16H2,1-7H3,(H,34,38)
• InChIKey: WTBDIXMSJNRLIS-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 123.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.22
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorobenzoyl)-3-(2,2-dimethylpropanoyl)-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]indolizin-2-yl]-2,2-dimethyl-N-methylsulfonylpropanamide?

The IUPAC name of 3-[1-(4-chlorobenzoyl)-3-(2,2-dimethylpropanoyl)-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]indolizin-2-yl]-2,2-dimethyl-N-methylsulfonylpropanamide (CID 58505625) is 3-[1-(4-chlorobenzoyl)-3-(2,2-dimethylpropanoyl)-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]indolizin-2-yl]-2,2-dimethyl-N-methylsulfonylpropanamide.

What is the SMILES notation for 3-[1-(4-chlorobenzoyl)-3-(2,2-dimethylpropanoyl)-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]indolizin-2-yl]-2,2-dimethyl-N-methylsulfonylpropanamide?

The canonical SMILES for 3-[1-(4-chlorobenzoyl)-3-(2,2-dimethylpropanoyl)-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]indolizin-2-yl]-2,2-dimethyl-N-methylsulfonylpropanamide is Cc1nc(COc2ccc3c(C(=O)c4ccc(Cl)cc4)c(CC(C)(C)C(=O)NS(C)(=O)=O)c(C(=O)C(C)(C)C)n3c2)cs1.

What is the InChIKey of 3-[1-(4-chlorobenzoyl)-3-(2,2-dimethylpropanoyl)-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]indolizin-2-yl]-2,2-dimethyl-N-methylsulfonylpropanamide?

The InChIKey is WTBDIXMSJNRLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O6S2/c1-18-33-21(17-42-18)16-41-22-12-13-24-25(27(36)19-8-10-20(32)11-9-19)23(14-31(5,6)29(38)34-43(7,39)40)26(35(24)15-22)28(37)30(2,3)4/h8-13,15,17H,14,16H2,1-7H3,(H,34,38).

What are the key properties of 3-[1-(4-chlorobenzoyl)-3-(2,2-dimethylpropanoyl)-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]indolizin-2-yl]-2,2-dimethyl-N-methylsulfonylpropanamide?

3-[1-(4-chlorobenzoyl)-3-(2,2-dimethylpropanoyl)-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]indolizin-2-yl]-2,2-dimethyl-N-methylsulfonylpropanamide has a molecular weight of 644.22 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-chlorobenzoyl)-3-(2,2-dimethylpropanoyl)-6-[(2-methyl-1,3-thiazol-4-yl)methoxy]indolizin-2-yl]-2,2-dimethyl-N-methylsulfonylpropanamide is sourced from PubChem (CID 58505625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).