2-methyl-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]quinoline-5-carboxamide

C27H31F3N4O3S — CID 138671346

About 2-methyl-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]quinoline-5-carboxamide

2-methyl-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]quinoline-5-carboxamide (PubChem CID 138671346) has the molecular formula C27H31F3N4O3S and a molecular weight of 548.63 g/mol. Its IUPAC name is 2-methyl-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]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-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]quinoline-5-carboxamide
• PubChem CID: 138671346
• Molecular Formula: C27H31F3N4O3S
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.21
• IUPAC Name: 2-methyl-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]quinoline-5-carboxamide
• SMILES: Cc1ccc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5nc(OCC(F)(F)F)sc5CC4)OC3)cccc2n1
• InChI: InChI=1S/C27H31F3N4O3S/c1-17-5-8-20-21(3-2-4-22(20)31-17)25(35)32-18-6-7-19(36-15-18)9-12-34-13-10-23-24(11-14-34)38-26(33-23)37-16-27(28,29)30/h2-5,8,18-19H,6-7,9-16H2,1H3,(H,32,35)/t18-,19+/m0/s1
• InChIKey: QRLRXCMGOYMXJF-RBUKOAKNSA-N
• XLogP: 4.71
• TPSA: 76.58 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	548.63
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-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]quinoline-5-carboxamide?

The IUPAC name of 2-methyl-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]quinoline-5-carboxamide (CID 138671346) is 2-methyl-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]quinoline-5-carboxamide.

What is the SMILES notation for 2-methyl-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]quinoline-5-carboxamide?

The canonical SMILES for 2-methyl-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]quinoline-5-carboxamide is Cc1ccc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5nc(OCC(F)(F)F)sc5CC4)OC3)cccc2n1.

What is the InChIKey of 2-methyl-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]quinoline-5-carboxamide?

The InChIKey is QRLRXCMGOYMXJF-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H31F3N4O3S/c1-17-5-8-20-21(3-2-4-22(20)31-17)25(35)32-18-6-7-19(36-15-18)9-12-34-13-10-23-24(11-14-34)38-26(33-23)37-16-27(28,29)30/h2-5,8,18-19H,6-7,9-16H2,1H3,(H,32,35)/t18-,19+/m0/s1.

What are the key properties of 2-methyl-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]quinoline-5-carboxamide?

2-methyl-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]quinoline-5-carboxamide has a molecular weight of 548.63 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-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]quinoline-5-carboxamide is sourced from PubChem (CID 138671346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).