4-methyl-2-[3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid

C28H31F3N4O5S2 — CID 67410410

About 4-methyl-2-[3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 67410410) has the molecular formula C28H31F3N4O5S2 and a molecular weight of 624.71 g/mol. Its IUPAC name is 4-methyl-2-[3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-methyl-2-[3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 67410410
• Molecular Formula: C28H31F3N4O5S2
• Molecular Weight: 624.71 g/mol
• Exact Mass: 624.17
• IUPAC Name: 4-methyl-2-[3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
• SMILES: Cc1nc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C(C(=O)N(C)Cc3ccc(C(C)C)cc3)C2)sc1C(=O)O
• InChI: InChI=1S/C28H31F3N4O5S2/c1-17(2)20-7-5-19(6-8-20)15-33(4)25(36)23-16-34(27-32-18(3)24(41-27)26(37)38)13-14-35(23)42(39,40)22-11-9-21(10-12-22)28(29,30)31/h5-12,17,23H,13-16H2,1-4H3,(H,37,38)
• InChIKey: VURHNIASLMCEQV-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 111.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.71
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 4-methyl-2-[3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 67410410) is 4-methyl-2-[3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 4-methyl-2-[3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 4-methyl-2-[3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid is Cc1nc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C(C(=O)N(C)Cc3ccc(C(C)C)cc3)C2)sc1C(=O)O.

What is the InChIKey of 4-methyl-2-[3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?

The InChIKey is VURHNIASLMCEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O5S2/c1-17(2)20-7-5-19(6-8-20)15-33(4)25(36)23-16-34(27-32-18(3)24(41-27)26(37)38)13-14-35(23)42(39,40)22-11-9-21(10-12-22)28(29,30)31/h5-12,17,23H,13-16H2,1-4H3,(H,37,38).

What are the key properties of 4-methyl-2-[3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?

4-methyl-2-[3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 624.71 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 67410410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).