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

C34H31FN6O2S2 — CID 59321410

About N-[(1-benzoyl-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-benzoyl-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 59321410) has the molecular formula C34H31FN6O2S2 and a molecular weight of 638.79 g/mol. Its IUPAC name is N-[(1-benzoyl-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-benzoyl-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: 59321410
• Molecular Formula: C34H31FN6O2S2
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.19
• IUPAC Name: N-[(1-benzoyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
• SMILES: Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)c5ccccc5)CC4)c3F)s2)c1
• InChI: InChI=1S/C34H31FN6O2S2/c1-23-12-16-36-27(20-23)40-33-38-21-28(45-33)44-26-13-17-37-30(29(26)35)31(42)39-22-34(25-10-6-3-7-11-25)14-18-41(19-15-34)32(43)24-8-4-2-5-9-24/h2-13,16-17,20-21H,14-15,18-19,22H2,1H3,(H,39,42)(H,36,38,40)
• InChIKey: AVDSNOJETFRTPM-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzoyl-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-benzoyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 59321410) is N-[(1-benzoyl-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-benzoyl-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-benzoyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide is Cc1ccnc(Nc2ncc(Sc3ccnc(C(=O)NCC4(c5ccccc5)CCN(C(=O)c5ccccc5)CC4)c3F)s2)c1.

What is the InChIKey of N-[(1-benzoyl-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 AVDSNOJETFRTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O2S2/c1-23-12-16-36-27(20-23)40-33-38-21-28(45-33)44-26-13-17-37-30(29(26)35)31(42)39-22-34(25-10-6-3-7-11-25)14-18-41(19-15-34)32(43)24-8-4-2-5-9-24/h2-13,16-17,20-21H,14-15,18-19,22H2,1H3,(H,39,42)(H,36,38,40).

What are the key properties of N-[(1-benzoyl-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-benzoyl-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 638.79 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-benzoyl-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 59321410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).