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

C24H32F3N5O2S2 — CID 155347478

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

2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]acetamide (PubChem CID 155347478) has the molecular formula C24H32F3N5O2S2 and a molecular weight of 543.68 g/mol. Its IUPAC name is 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]acetamide.

Molecular Properties

• Compound Name: 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]acetamide
• PubChem CID: 155347478
• Molecular Formula: C24H32F3N5O2S2
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.19
• IUPAC Name: 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]acetamide
• SMILES: Cc1nnc(CC(=O)/N=C/C2CCC(CCN3CCc4nc(OCCC(F)(F)F)sc4CC3)CC2)s1
• InChI: InChI=1S/C24H32F3N5O2S2/c1-16-30-31-22(35-16)14-21(33)28-15-18-4-2-17(3-5-18)6-10-32-11-7-19-20(8-12-32)36-23(29-19)34-13-9-24(25,26)27/h15,17-18H,2-14H2,1H3/b28-15+
• InChIKey: UTBBSDUJKIGPHR-RWPZCVJISA-N
• XLogP: 5.07
• TPSA: 80.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]acetamide?

The IUPAC name of 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]acetamide (CID 155347478) is 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]acetamide.

What is the SMILES notation for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]acetamide?

The canonical SMILES for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]acetamide is Cc1nnc(CC(=O)/N=C/C2CCC(CCN3CCc4nc(OCCC(F)(F)F)sc4CC3)CC2)s1.

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

The InChIKey is UTBBSDUJKIGPHR-RWPZCVJISA-N. The full InChI is InChI=1S/C24H32F3N5O2S2/c1-16-30-31-22(35-16)14-21(33)28-15-18-4-2-17(3-5-18)6-10-32-11-7-19-20(8-12-32)36-23(29-19)34-13-9-24(25,26)27/h15,17-18H,2-14H2,1H3/b28-15+.

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

2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]acetamide has a molecular weight of 543.68 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]acetamide is sourced from PubChem (CID 155347478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).