2-methyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide

C26H31F3N4O4S — CID 138670778

About 2-methyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide

2-methyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide (PubChem CID 138670778) has the molecular formula C26H31F3N4O4S and a molecular weight of 552.62 g/mol. Its IUPAC name is 2-methyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide
• PubChem CID: 138670778
• Molecular Formula: C26H31F3N4O4S
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.20
• IUPAC Name: 2-methyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide
• SMILES: CN1Cc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5nc(OCC(F)(F)F)sc5CC4)OC3)cccc2C1=O
• InChI: InChI=1S/C26H31F3N4O4S/c1-32-13-20-18(3-2-4-19(20)24(32)35)23(34)30-16-5-6-17(36-14-16)7-10-33-11-8-21-22(9-12-33)38-25(31-21)37-15-26(27,28)29/h2-4,16-17H,5-15H2,1H3,(H,30,34)/t16-,17+/m0/s1
• InChIKey: OTJFAGWYYMFSPB-DLBZAZTESA-N
• XLogP: 3.44
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide?

The IUPAC name of 2-methyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide (CID 138670778) is 2-methyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide.

What is the SMILES notation for 2-methyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide?

The canonical SMILES for 2-methyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide is CN1Cc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5nc(OCC(F)(F)F)sc5CC4)OC3)cccc2C1=O.

What is the InChIKey of 2-methyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide?

The InChIKey is OTJFAGWYYMFSPB-DLBZAZTESA-N. The full InChI is InChI=1S/C26H31F3N4O4S/c1-32-13-20-18(3-2-4-19(20)24(32)35)23(34)30-16-5-6-17(36-14-16)7-10-33-11-8-21-22(9-12-33)38-25(31-21)37-15-26(27,28)29/h2-4,16-17H,5-15H2,1H3,(H,30,34)/t16-,17+/m0/s1.

What are the key properties of 2-methyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide?

2-methyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide has a molecular weight of 552.62 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-oxo-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-3H-isoindole-4-carboxamide is sourced from PubChem (CID 138670778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).