N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C25H34F3N5O2S — CID 155791917

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

N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 155791917) has the molecular formula C25H34F3N5O2S and a molecular weight of 525.64 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 155791917
• Molecular Formula: C25H34F3N5O2S
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.24
• IUPAC Name: N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: Cc1nnc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)s1
• InChI: InChI=1S/C25H34F3N5O2S/c1-17-31-32-23(36-17)15-21(34)29-19-5-9-25(28,10-6-19)11-14-33-12-7-18-3-4-22(30-20(18)8-13-33)35-16-24(2,26)27/h3-4,19H,5-16H2,1-2H3,(H,29,34)
• InChIKey: BGQYARRWAJPAOC-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 155791917) is N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

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

The canonical SMILES for N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1nnc(CC(=O)NC2CCC(F)(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)s1.

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

The InChIKey is BGQYARRWAJPAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N5O2S/c1-17-31-32-23(36-17)15-21(34)29-19-5-9-25(28,10-6-19)11-14-33-12-7-18-3-4-22(30-20(18)8-13-33)35-16-24(2,26)27/h3-4,19H,5-16H2,1-2H3,(H,29,34).

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

N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 525.64 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 155791917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).