N-[(1-butanoyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

C31H33FN6O2S2 — CID 25032773

About N-[(1-butanoyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide

N-[(1-butanoyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (PubChem CID 25032773) has the molecular formula C31H33FN6O2S2 and a molecular weight of 604.78 g/mol. Its IUPAC name is N-[(1-butanoyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1-butanoyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• PubChem CID: 25032773
• Molecular Formula: C31H33FN6O2S2
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.21
• IUPAC Name: N-[(1-butanoyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• SMILES: CCCC(=O)N1CCC(CNC(=O)c2nccc(Sc3cnc(Nc4cc(C)ccn4)s3)c2F)(c2ccccc2)CC1
• InChI: InChI=1S/C31H33FN6O2S2/c1-3-7-25(39)38-16-12-31(13-17-38,22-8-5-4-6-9-22)20-36-29(40)28-27(32)23(11-15-34-28)41-26-19-35-30(42-26)37-24-18-21(2)10-14-33-24/h4-6,8-11,14-15,18-19H,3,7,12-13,16-17,20H2,1-2H3,(H,36,40)(H,33,35,37)
• InChIKey: KNOLIAFCKNWXQH-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1-butanoyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

The IUPAC name of N-[(1-butanoyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 25032773) is N-[(1-butanoyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[(1-butanoyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

The canonical SMILES for N-[(1-butanoyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is CCCC(=O)N1CCC(CNC(=O)c2nccc(Sc3cnc(Nc4cc(C)ccn4)s3)c2F)(c2ccccc2)CC1.

What is the InChIKey of N-[(1-butanoyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

The InChIKey is KNOLIAFCKNWXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O2S2/c1-3-7-25(39)38-16-12-31(13-17-38,22-8-5-4-6-9-22)20-36-29(40)28-27(32)23(11-15-34-28)41-26-19-35-30(42-26)37-24-18-21(2)10-14-33-24/h4-6,8-11,14-15,18-19H,3,7,12-13,16-17,20H2,1-2H3,(H,36,40)(H,33,35,37).

What are the key properties of N-[(1-butanoyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide?

N-[(1-butanoyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide has a molecular weight of 604.78 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-butanoyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is sourced from PubChem (CID 25032773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).