5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide

C32H43FN6O5S — CID 159682375

About 5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide

5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide (PubChem CID 159682375) has the molecular formula C32H43FN6O5S and a molecular weight of 642.80 g/mol. Its IUPAC name is 5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide
• PubChem CID: 159682375
• Molecular Formula: C32H43FN6O5S
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.30
• IUPAC Name: 5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide
• SMILES: CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2cnc(C(=O)NC)s2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C32H43FN6O5S/c1-4-28(41)36-25(32(44)39-14-12-38(3)13-15-39)17-20-10-11-24(23(33)16-20)37-29(42)22(21-8-6-5-7-9-21)18-26(40)27-19-35-31(45-27)30(43)34-2/h10-11,16,19,21-22,25H,4-9,12-15,17-18H2,1-3H3,(H,34,43)(H,36,41)(H,37,42)/t22-,25+/m0/s1
• InChIKey: FKBQEGHHPJBZAW-WIOPSUGQSA-N
• XLogP: 3.26
• TPSA: 140.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide (CID 159682375) is 5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](CC(=O)c2cnc(C(=O)NC)s2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.

What is the InChIKey of 5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide?

The InChIKey is FKBQEGHHPJBZAW-WIOPSUGQSA-N. The full InChI is InChI=1S/C32H43FN6O5S/c1-4-28(41)36-25(32(44)39-14-12-38(3)13-15-39)17-20-10-11-24(23(33)16-20)37-29(42)22(21-8-6-5-7-9-21)18-26(40)27-19-35-31(45-27)30(43)34-2/h10-11,16,19,21-22,25H,4-9,12-15,17-18H2,1-3H3,(H,34,43)(H,36,41)(H,37,42)/t22-,25+/m0/s1.

What are the key properties of 5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide?

5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 642.80 g/mol, XLogP of 3.26, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-cyclohexyl-4-[2-fluoro-4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]anilino]-4-oxobutanoyl]-N-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 159682375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).