4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide

C29H37N5O4S2 — CID 67410797

About 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide

4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 67410797) has the molecular formula C29H37N5O4S2 and a molecular weight of 583.78 g/mol. Its IUPAC name is 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 67410797
• Molecular Formula: C29H37N5O4S2
• Molecular Weight: 583.78 g/mol
• Exact Mass: 583.23
• IUPAC Name: 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide
• SMILES: CCCc1ccc(S(=O)(=O)N2CCN(c3nc(C)c(C(N)=O)s3)C[C@@H]2C(=O)NCc2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C29H37N5O4S2/c1-5-6-21-9-13-24(14-10-21)40(37,38)34-16-15-33(29-32-20(4)26(39-29)27(30)35)18-25(34)28(36)31-17-22-7-11-23(12-8-22)19(2)3/h7-14,19,25H,5-6,15-18H2,1-4H3,(H2,30,35)(H,31,36)/t25-/m1/s1
• InChIKey: GNRQMGZVWNCDEF-RUZDIDTESA-N
• XLogP: 3.82
• TPSA: 125.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.78
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide (CID 67410797) is 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide is CCCc1ccc(S(=O)(=O)N2CCN(c3nc(C)c(C(N)=O)s3)C[C@@H]2C(=O)NCc2ccc(C(C)C)cc2)cc1.

What is the InChIKey of 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is GNRQMGZVWNCDEF-RUZDIDTESA-N. The full InChI is InChI=1S/C29H37N5O4S2/c1-5-6-21-9-13-24(14-10-21)40(37,38)34-16-15-33(29-32-20(4)26(39-29)27(30)35)18-25(34)28(36)31-17-22-7-11-23(12-8-22)19(2)3/h7-14,19,25H,5-6,15-18H2,1-4H3,(H2,30,35)(H,31,36)/t25-/m1/s1.

What are the key properties of 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide?

4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 583.78 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 67410797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).