2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-5-carboxamide

C26H31F3N4O3S — CID 138671500

About 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-5-carboxamide

2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 138671500) has the molecular formula C26H31F3N4O3S and a molecular weight of 536.62 g/mol. Its IUPAC name is 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-5-carboxamide
• PubChem CID: 138671500
• Molecular Formula: C26H31F3N4O3S
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.21
• IUPAC Name: 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-5-carboxamide
• SMILES: Cc1nc2cc(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)ccc2o1
• InChI: InChI=1S/C26H31F3N4O3S/c1-16-30-21-14-18(4-7-22(21)36-16)24(34)31-19-5-2-17(3-6-19)8-11-33-12-9-20-23(10-13-33)37-25(32-20)35-15-26(27,28)29/h4,7,14,17,19H,2-3,5-6,8-13,15H2,1H3,(H,31,34)
• InChIKey: UGQPJTOGSBETHH-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-5-carboxamide (CID 138671500) is 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-5-carboxamide.

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

The canonical SMILES for 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-5-carboxamide is Cc1nc2cc(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)ccc2o1.

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

The InChIKey is UGQPJTOGSBETHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O3S/c1-16-30-21-14-18(4-7-22(21)36-16)24(34)31-19-5-2-17(3-6-19)8-11-33-12-9-20-23(10-13-33)37-25(32-20)35-15-26(27,28)29/h4,7,14,17,19H,2-3,5-6,8-13,15H2,1H3,(H,31,34).

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

2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 536.62 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 138671500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).