2-methyl-1-oxo-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide

C28H35F3N4O3S — CID 138671917

About 2-methyl-1-oxo-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide

2-methyl-1-oxo-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide (PubChem CID 138671917) has the molecular formula C28H35F3N4O3S and a molecular weight of 564.67 g/mol. Its IUPAC name is 2-methyl-1-oxo-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-1-oxo-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
• PubChem CID: 138671917
• Molecular Formula: C28H35F3N4O3S
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.24
• IUPAC Name: 2-methyl-1-oxo-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide
• SMILES: CC(Oc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4c3CN(C)C4=O)CC1)CC2)C(F)(F)F
• InChI: InChI=1S/C28H35F3N4O3S/c1-17(28(29,30)31)38-27-33-23-11-14-35(15-12-24(23)39-27)13-10-18-6-8-19(9-7-18)32-25(36)20-4-3-5-21-22(20)16-34(2)26(21)37/h3-5,17-19H,6-16H2,1-2H3,(H,32,36)
• InChIKey: FIEUCLRMVRKRIW-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-methyl-1-oxo-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide (CID 138671917) is 2-methyl-1-oxo-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide.

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

The canonical SMILES for 2-methyl-1-oxo-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide is CC(Oc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4c3CN(C)C4=O)CC1)CC2)C(F)(F)F.

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

The InChIKey is FIEUCLRMVRKRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O3S/c1-17(28(29,30)31)38-27-33-23-11-14-35(15-12-24(23)39-27)13-10-18-6-8-19(9-7-18)32-25(36)20-4-3-5-21-22(20)16-34(2)26(21)37/h3-5,17-19H,6-16H2,1-2H3,(H,32,36).

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

2-methyl-1-oxo-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide has a molecular weight of 564.67 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-oxo-N-[4-[2-[2-(1,1,1-trifluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-3H-isoindole-4-carboxamide is sourced from PubChem (CID 138671917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).