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

C25H35F2N5O2S — CID 138671499

About N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-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]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 138671499) has the molecular formula C25H35F2N5O2S and a molecular weight of 507.65 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]cyclohexyl]-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]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 138671499
• Molecular Formula: C25H35F2N5O2S
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.25
• IUPAC Name: N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: Cc1nnc(CC(=O)NC2CCC(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)s1
• InChI: InChI=1S/C25H35F2N5O2S/c1-17-30-31-24(35-17)15-22(33)28-20-6-3-18(4-7-20)9-12-32-13-10-19-5-8-23(29-21(19)11-14-32)34-16-25(2,26)27/h5,8,18,20H,3-4,6-7,9-16H2,1-2H3,(H,28,33)
• InChIKey: VCDFZWBISJTQDK-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	3.98
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]cyclohexyl]-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]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 138671499) is N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-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]cyclohexyl]-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]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1nnc(CC(=O)NC2CCC(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]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is VCDFZWBISJTQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N5O2S/c1-17-30-31-24(35-17)15-22(33)28-20-6-3-18(4-7-20)9-12-32-13-10-19-5-8-23(29-21(19)11-14-32)34-16-25(2,26)27/h5,8,18,20H,3-4,6-7,9-16H2,1-2H3,(H,28,33).

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]cyclohexyl]-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]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 507.65 g/mol, XLogP of 3.98, 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]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 138671499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).