2-oxo-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-dihydroindole-7-carboxamide

C26H31F3N4O3S — CID 138671184

About 2-oxo-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-dihydroindole-7-carboxamide

2-oxo-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-dihydroindole-7-carboxamide (PubChem CID 138671184) has the molecular formula C26H31F3N4O3S and a molecular weight of 536.62 g/mol. Its IUPAC name is 2-oxo-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-dihydroindole-7-carboxamide.

Molecular Properties

• Compound Name: 2-oxo-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-dihydroindole-7-carboxamide
• PubChem CID: 138671184
• Molecular Formula: C26H31F3N4O3S
• Molecular Weight: 536.62 g/mol
• Exact Mass: 536.21
• IUPAC Name: 2-oxo-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-dihydroindole-7-carboxamide
• SMILES: O=C1Cc2cccc(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)c2N1
• InChI: InChI=1S/C26H31F3N4O3S/c27-26(28,29)15-36-25-31-20-9-12-33(13-10-21(20)37-25)11-8-16-4-6-18(7-5-16)30-24(35)19-3-1-2-17-14-22(34)32-23(17)19/h1-3,16,18H,4-15H2,(H,30,35)(H,32,34)
• InChIKey: BKIPVQWXLBJMPI-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.62
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-oxo-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-dihydroindole-7-carboxamide?

The IUPAC name of 2-oxo-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-dihydroindole-7-carboxamide (CID 138671184) is 2-oxo-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-dihydroindole-7-carboxamide.

What is the SMILES notation for 2-oxo-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-dihydroindole-7-carboxamide?

The canonical SMILES for 2-oxo-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-dihydroindole-7-carboxamide is O=C1Cc2cccc(C(=O)NC3CCC(CCN4CCc5nc(OCC(F)(F)F)sc5CC4)CC3)c2N1.

What is the InChIKey of 2-oxo-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-dihydroindole-7-carboxamide?

The InChIKey is BKIPVQWXLBJMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O3S/c27-26(28,29)15-36-25-31-20-9-12-33(13-10-21(20)37-25)11-8-16-4-6-18(7-5-16)30-24(35)19-3-1-2-17-14-22(34)32-23(17)19/h1-3,16,18H,4-15H2,(H,30,35)(H,32,34).

What are the key properties of 2-oxo-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-dihydroindole-7-carboxamide?

2-oxo-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-dihydroindole-7-carboxamide has a molecular weight of 536.62 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-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-dihydroindole-7-carboxamide is sourced from PubChem (CID 138671184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).