2-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]-1,3-dihydroindole-7-carboxamide

C25H29F3N4O4S — CID 138670364

About 2-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]-1,3-dihydroindole-7-carboxamide

2-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]-1,3-dihydroindole-7-carboxamide (PubChem CID 138670364) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is 2-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]-1,3-dihydroindole-7-carboxamide.

Molecular Properties

• Compound Name: 2-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]-1,3-dihydroindole-7-carboxamide
• PubChem CID: 138670364
• Molecular Formula: C25H29F3N4O4S
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.19
• IUPAC Name: 2-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]-1,3-dihydroindole-7-carboxamide
• SMILES: O=C1Cc2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5nc(OCC(F)(F)F)sc5CC4)OC3)c2N1
• InChI: InChI=1S/C25H29F3N4O4S/c26-25(27,28)14-36-24-30-19-7-10-32(11-8-20(19)37-24)9-6-17-5-4-16(13-35-17)29-23(34)18-3-1-2-15-12-21(33)31-22(15)18/h1-3,16-17H,4-14H2,(H,29,34)(H,31,33)/t16-,17+/m0/s1
• InChIKey: CALRCPSTKZROHQ-DLBZAZTESA-N
• XLogP: 3.35
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-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]-1,3-dihydroindole-7-carboxamide?

The IUPAC name of 2-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]-1,3-dihydroindole-7-carboxamide (CID 138670364) is 2-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]-1,3-dihydroindole-7-carboxamide.

What is the SMILES notation for 2-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]-1,3-dihydroindole-7-carboxamide?

The canonical SMILES for 2-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]-1,3-dihydroindole-7-carboxamide is O=C1Cc2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5nc(OCC(F)(F)F)sc5CC4)OC3)c2N1.

What is the InChIKey of 2-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]-1,3-dihydroindole-7-carboxamide?

The InChIKey is CALRCPSTKZROHQ-DLBZAZTESA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c26-25(27,28)14-36-24-30-19-7-10-32(11-8-20(19)37-24)9-6-17-5-4-16(13-35-17)29-23(34)18-3-1-2-15-12-21(33)31-22(15)18/h1-3,16-17H,4-14H2,(H,29,34)(H,31,33)/t16-,17+/m0/s1.

What are the key properties of 2-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]-1,3-dihydroindole-7-carboxamide?

2-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]-1,3-dihydroindole-7-carboxamide has a molecular weight of 538.59 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-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]-1,3-dihydroindole-7-carboxamide is sourced from PubChem (CID 138670364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).