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

C23H32F3N5O2S2 — CID 149393798

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

N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 149393798) has the molecular formula C23H32F3N5O2S2 and a molecular weight of 531.67 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-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)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 149393798
• Molecular Formula: C23H32F3N5O2S2
• Molecular Weight: 531.67 g/mol
• Exact Mass: 531.19
• IUPAC Name: N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: Cc1nnc(CC(=O)NC2CCC(F)(CCN3CCc4nc(OCC(C)(F)F)sc4CC3)CC2)s1
• InChI: InChI=1S/C23H32F3N5O2S2/c1-15-29-30-20(34-15)13-19(32)27-16-3-7-23(26,8-4-16)9-12-31-10-5-17-18(6-11-31)35-21(28-17)33-14-22(2,24)25/h16H,3-14H2,1-2H3,(H,27,32)
• InChIKey: YOAZLAJFKSOXOC-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.67
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-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)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 149393798) is N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-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)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-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)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1nnc(CC(=O)NC2CCC(F)(CCN3CCc4nc(OCC(C)(F)F)sc4CC3)CC2)s1.

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

The InChIKey is YOAZLAJFKSOXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N5O2S2/c1-15-29-30-20(34-15)13-19(32)27-16-3-7-23(26,8-4-16)9-12-31-10-5-17-18(6-11-31)35-21(28-17)33-14-22(2,24)25/h16H,3-14H2,1-2H3,(H,27,32).

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

N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 531.67 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]-4-fluorocyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 149393798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).