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

C34H33FN6OS2 — CID 25032949

About N-[(1-benzyl-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-benzyl-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 25032949) has the molecular formula C34H33FN6OS2 and a molecular weight of 624.81 g/mol. Its IUPAC name is N-[(1-benzyl-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-benzyl-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: 25032949
• Molecular Formula: C34H33FN6OS2
• Molecular Weight: 624.81 g/mol
• Exact Mass: 624.21
• IUPAC Name: N-[(1-benzyl-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(Cc5ccccc5)CC4)c3F)s2)c1
• InChI: InChI=1S/C34H33FN6OS2/c1-24-12-16-36-28(20-24)40-33-38-21-29(44-33)43-27-13-17-37-31(30(27)35)32(42)39-23-34(26-10-6-3-7-11-26)14-18-41(19-15-34)22-25-8-4-2-5-9-25/h2-13,16-17,20-21H,14-15,18-19,22-23H2,1H3,(H,39,42)(H,36,38,40)
• InChIKey: JHYYLLFLGYDXPO-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.81
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-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-benzyl-4-phenylpiperidin-4-yl)methyl]-3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide (CID 25032949) is N-[(1-benzyl-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-benzyl-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-benzyl-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(Cc5ccccc5)CC4)c3F)s2)c1.

What is the InChIKey of N-[(1-benzyl-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 JHYYLLFLGYDXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6OS2/c1-24-12-16-36-28(20-24)40-33-38-21-29(44-33)43-27-13-17-37-31(30(27)35)32(42)39-23-34(26-10-6-3-7-11-26)14-18-41(19-15-34)22-25-8-4-2-5-9-25/h2-13,16-17,20-21H,14-15,18-19,22-23H2,1H3,(H,39,42)(H,36,38,40).

What are the key properties of N-[(1-benzyl-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-benzyl-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 624.81 g/mol, XLogP of 7.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-benzyl-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 25032949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).