N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

C28H38FN5O2S — CID 138671501

About N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (PubChem CID 138671501) has the molecular formula C28H38FN5O2S and a molecular weight of 527.71 g/mol. Its IUPAC name is N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
• PubChem CID: 138671501
• Molecular Formula: C28H38FN5O2S
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.27
• IUPAC Name: N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
• SMILES: Cn1cc2c(C(=O)NC3CCC(CCN4CCc5nc(OCC(C)(C)F)sc5CC4)CC3)cccc2n1
• InChI: InChI=1S/C28H38FN5O2S/c1-28(2,29)18-36-27-31-24-12-15-34(16-13-25(24)37-27)14-11-19-7-9-20(10-8-19)30-26(35)21-5-4-6-23-22(21)17-33(3)32-23/h4-6,17,19-20H,7-16,18H2,1-3H3,(H,30,35)
• InChIKey: WPEFJCKNIISAPH-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?

The IUPAC name of N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (CID 138671501) is N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.

What is the SMILES notation for N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?

The canonical SMILES for N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is Cn1cc2c(C(=O)NC3CCC(CCN4CCc5nc(OCC(C)(C)F)sc5CC4)CC3)cccc2n1.

What is the InChIKey of N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?

The InChIKey is WPEFJCKNIISAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN5O2S/c1-28(2,29)18-36-27-31-24-12-15-34(16-13-25(24)37-27)14-11-19-7-9-20(10-8-19)30-26(35)21-5-4-6-23-22(21)17-33(3)32-23/h4-6,17,19-20H,7-16,18H2,1-3H3,(H,30,35).

What are the key properties of N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?

N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide has a molecular weight of 527.71 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(2-fluoro-2-methylpropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is sourced from PubChem (CID 138671501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).