6-[4-[1-[(2S)-3,3-difluorobutan-2-yl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide

C24H34F2N6OS — CID 167610792

About 6-[4-[1-[(2S)-3,3-difluorobutan-2-yl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide

6-[4-[1-[(2S)-3,3-difluorobutan-2-yl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide (PubChem CID 167610792) has the molecular formula C24H34F2N6OS and a molecular weight of 492.64 g/mol. Its IUPAC name is 6-[4-[1-[(2S)-3,3-difluorobutan-2-yl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[1-[(2S)-3,3-difluorobutan-2-yl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide
• PubChem CID: 167610792
• Molecular Formula: C24H34F2N6OS
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.25
• IUPAC Name: 6-[4-[1-[(2S)-3,3-difluorobutan-2-yl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide
• SMILES: C[C@H](N1CCC(N2CCCN(c3cccc(C(=O)NCc4nccs4)n3)CC2)CC1)C(C)(F)F
• InChI: InChI=1S/C24H34F2N6OS/c1-18(24(2,25)26)30-12-7-19(8-13-30)31-10-4-11-32(15-14-31)21-6-3-5-20(29-21)23(33)28-17-22-27-9-16-34-22/h3,5-6,9,16,18-19H,4,7-8,10-15,17H2,1-2H3,(H,28,33)/t18-/m0/s1
• InChIKey: TXXSIYWBBYFKPJ-SFHVURJKSA-N
• XLogP: 3.49
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[(2S)-3,3-difluorobutan-2-yl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide?

The IUPAC name of 6-[4-[1-[(2S)-3,3-difluorobutan-2-yl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide (CID 167610792) is 6-[4-[1-[(2S)-3,3-difluorobutan-2-yl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide.

What is the SMILES notation for 6-[4-[1-[(2S)-3,3-difluorobutan-2-yl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide?

The canonical SMILES for 6-[4-[1-[(2S)-3,3-difluorobutan-2-yl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide is C[C@H](N1CCC(N2CCCN(c3cccc(C(=O)NCc4nccs4)n3)CC2)CC1)C(C)(F)F.

What is the InChIKey of 6-[4-[1-[(2S)-3,3-difluorobutan-2-yl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide?

The InChIKey is TXXSIYWBBYFKPJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H34F2N6OS/c1-18(24(2,25)26)30-12-7-19(8-13-30)31-10-4-11-32(15-14-31)21-6-3-5-20(29-21)23(33)28-17-22-27-9-16-34-22/h3,5-6,9,16,18-19H,4,7-8,10-15,17H2,1-2H3,(H,28,33)/t18-/m0/s1.

What are the key properties of 6-[4-[1-[(2S)-3,3-difluorobutan-2-yl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide?

6-[4-[1-[(2S)-3,3-difluorobutan-2-yl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide has a molecular weight of 492.64 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[1-[(2S)-3,3-difluorobutan-2-yl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167610792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).