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

C27H35F2N5O2S — CID 155347391

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

N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-6-carboxamide (PubChem CID 155347391) has the molecular formula C27H35F2N5O2S and a molecular weight of 531.67 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-6-carboxamide
• PubChem CID: 155347391
• Molecular Formula: C27H35F2N5O2S
• Molecular Weight: 531.67 g/mol
• Exact Mass: 531.25
• IUPAC Name: N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-6-carboxamide
• SMILES: Cn1cc2ccc(C(=O)NC3CCC(CCN4CCc5nc(OCC(C)(F)F)sc5CC4)CC3)cc2n1
• InChI: InChI=1S/C27H35F2N5O2S/c1-27(28,29)17-36-26-31-22-10-13-34(14-11-24(22)37-26)12-9-18-3-7-21(8-4-18)30-25(35)19-5-6-20-16-33(2)32-23(20)15-19/h5-6,15-16,18,21H,3-4,7-14,17H2,1-2H3,(H,30,35)
• InChIKey: IYUXTQUHGHENIF-UHFFFAOYSA-N
• XLogP: 4.84
• 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	531.67
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-6-carboxamide (CID 155347391) is N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-6-carboxamide.

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

The canonical SMILES for N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-6-carboxamide is Cn1cc2ccc(C(=O)NC3CCC(CCN4CCc5nc(OCC(C)(F)F)sc5CC4)CC3)cc2n1.

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

The InChIKey is IYUXTQUHGHENIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N5O2S/c1-27(28,29)17-36-26-31-22-10-13-34(14-11-24(22)37-26)12-9-18-3-7-21(8-4-18)30-25(35)19-5-6-20-16-33(2)32-23(20)15-19/h5-6,15-16,18,21H,3-4,7-14,17H2,1-2H3,(H,30,35).

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

N-[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-6-carboxamide has a molecular weight of 531.67 g/mol, XLogP of 4.84, 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-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-6-carboxamide is sourced from PubChem (CID 155347391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).