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

C26H33F2N5O3S — CID 155347204

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

N-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide (PubChem CID 155347204) has the molecular formula C26H33F2N5O3S and a molecular weight of 533.65 g/mol. Its IUPAC name is N-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide
• PubChem CID: 155347204
• Molecular Formula: C26H33F2N5O3S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.23
• IUPAC Name: N-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide
• SMILES: Cn1cc2c(C(=O)NC3CCC(CCN4CCc5nc(OCC(C)(F)F)sc5CC4)OC3)cccc2n1
• InChI: InChI=1S/C26H33F2N5O3S/c1-26(27,28)16-36-25-30-22-9-12-33(13-10-23(22)37-25)11-8-18-7-6-17(15-35-18)29-24(34)19-4-3-5-21-20(19)14-32(2)31-21/h3-5,14,17-18H,6-13,15-16H2,1-2H3,(H,29,34)
• InChIKey: LBYNXCSSGDKEPL-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide (CID 155347204) is N-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide.

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

The canonical SMILES for N-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide is Cn1cc2c(C(=O)NC3CCC(CCN4CCc5nc(OCC(C)(F)F)sc5CC4)OC3)cccc2n1.

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

The InChIKey is LBYNXCSSGDKEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O3S/c1-26(27,28)16-36-25-30-22-9-12-33(13-10-23(22)37-25)11-8-18-7-6-17(15-35-18)29-24(34)19-4-3-5-21-20(19)14-32(2)31-21/h3-5,14,17-18H,6-13,15-16H2,1-2H3,(H,29,34).

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

N-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide is sourced from PubChem (CID 155347204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).