N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide

C25H28F2N6O3S — CID 138545075

About N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide

N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 138545075) has the molecular formula C25H28F2N6O3S and a molecular weight of 530.60 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 138545075
• Molecular Formula: C25H28F2N6O3S
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.19
• IUPAC Name: N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)c1cncs1)c1ncc(-c2ccc(F)cc2F)[nH]1
• InChI: InChI=1S/C25H28F2N6O3S/c1-14-5-3-4-8-33(14)22(34)10-19(32-25(36)21-12-28-13-37-21)24(35)30-15(2)23-29-11-20(31-23)17-7-6-16(26)9-18(17)27/h6-7,9,11-15,19H,3-5,8,10H2,1-2H3,(H,29,31)(H,30,35)(H,32,36)/t14-,15-,19-/m0/s1
• InChIKey: YAJMMSBHADBYCQ-DOXZYTNZSA-N
• XLogP: 3.58
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide (CID 138545075) is N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide is C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)c1cncs1)c1ncc(-c2ccc(F)cc2F)[nH]1.

What is the InChIKey of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is YAJMMSBHADBYCQ-DOXZYTNZSA-N. The full InChI is InChI=1S/C25H28F2N6O3S/c1-14-5-3-4-8-33(14)22(34)10-19(32-25(36)21-12-28-13-37-21)24(35)30-15(2)23-29-11-20(31-23)17-7-6-16(26)9-18(17)27/h6-7,9,11-15,19H,3-5,8,10H2,1-2H3,(H,29,31)(H,30,35)(H,32,36)/t14-,15-,19-/m0/s1.

What are the key properties of N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide?

N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(1S)-1-[5-(2,4-difluorophenyl)-1H-imidazol-2-yl]ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 138545075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).