N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide

C26H35F2N5OS — CID 138671398

About N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide

N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide (PubChem CID 138671398) has the molecular formula C26H35F2N5OS and a molecular weight of 503.66 g/mol. Its IUPAC name is N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
• PubChem CID: 138671398
• Molecular Formula: C26H35F2N5OS
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.25
• IUPAC Name: N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
• SMILES: Cc1ncc(CC(=O)NC2CCC(CCN3CCc4ccc(N5CC(F)(F)C5)nc4CC3)CC2)s1
• InChI: InChI=1S/C26H35F2N5OS/c1-18-29-15-22(35-18)14-25(34)30-21-5-2-19(3-6-21)8-11-32-12-9-20-4-7-24(31-23(20)10-13-32)33-16-26(27,28)17-33/h4,7,15,19,21H,2-3,5-6,8-14,16-17H2,1H3,(H,30,34)
• InChIKey: KVAJGAADTJZUNF-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?

The IUPAC name of N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide (CID 138671398) is N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide.

What is the SMILES notation for N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?

The canonical SMILES for N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide is Cc1ncc(CC(=O)NC2CCC(CCN3CCc4ccc(N5CC(F)(F)C5)nc4CC3)CC2)s1.

What is the InChIKey of N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?

The InChIKey is KVAJGAADTJZUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N5OS/c1-18-29-15-22(35-18)14-25(34)30-21-5-2-19(3-6-21)8-11-32-12-9-20-4-7-24(31-23(20)10-13-32)33-16-26(27,28)17-33/h4,7,15,19,21H,2-3,5-6,8-14,16-17H2,1H3,(H,30,34).

What are the key properties of N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?

N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide has a molecular weight of 503.66 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 138671398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).