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

C27H36FN5O2S — CID 138671541

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

N-[4-[2-[2-(1-fluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (PubChem CID 138671541) has the molecular formula C27H36FN5O2S and a molecular weight of 513.68 g/mol. Its IUPAC name is N-[4-[2-[2-(1-fluoropropan-2-yloxy)-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-(1-fluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
• PubChem CID: 138671541
• Molecular Formula: C27H36FN5O2S
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.26
• IUPAC Name: N-[4-[2-[2-(1-fluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
• SMILES: CC(CF)Oc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4nn(C)cc34)CC1)CC2
• InChI: InChI=1S/C27H36FN5O2S/c1-18(16-28)35-27-30-24-11-14-33(15-12-25(24)36-27)13-10-19-6-8-20(9-7-19)29-26(34)21-4-3-5-23-22(21)17-32(2)31-23/h3-5,17-20H,6-16H2,1-2H3,(H,29,34)
• InChIKey: IJOUOSAAJUJMCV-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(1-fluoropropan-2-yloxy)-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-(1-fluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (CID 138671541) is N-[4-[2-[2-(1-fluoropropan-2-yloxy)-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-(1-fluoropropan-2-yloxy)-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-(1-fluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is CC(CF)Oc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4nn(C)cc34)CC1)CC2.

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

The InChIKey is IJOUOSAAJUJMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5O2S/c1-18(16-28)35-27-30-24-11-14-33(15-12-25(24)36-27)13-10-19-6-8-20(9-7-19)29-26(34)21-4-3-5-23-22(21)17-32(2)31-23/h3-5,17-20H,6-16H2,1-2H3,(H,29,34).

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

N-[4-[2-[2-(1-fluoropropan-2-yloxy)-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 513.68 g/mol, XLogP of 4.55, 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-(1-fluoropropan-2-yloxy)-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 138671541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).