1-(2-methyl-4-pyridinyl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one

C26H34F3N3O2S — CID 158106700

About 1-(2-methyl-4-pyridinyl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one

1-(2-methyl-4-pyridinyl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one (PubChem CID 158106700) has the molecular formula C26H34F3N3O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is 1-(2-methyl-4-pyridinyl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(2-methyl-4-pyridinyl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one
• PubChem CID: 158106700
• Molecular Formula: C26H34F3N3O2S
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.23
• IUPAC Name: 1-(2-methyl-4-pyridinyl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one
• SMILES: Cc1cc(CC(=O)CC2CCC(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)ccn1
• InChI: InChI=1S/C26H34F3N3O2S/c1-18-14-21(6-10-30-18)16-22(33)15-20-4-2-19(3-5-20)7-11-32-12-8-23-24(9-13-32)35-25(31-23)34-17-26(27,28)29/h6,10,14,19-20H,2-5,7-9,11-13,15-17H2,1H3
• InChIKey: FPXRXAXWUYRCDB-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-pyridinyl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one?

The IUPAC name of 1-(2-methyl-4-pyridinyl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one (CID 158106700) is 1-(2-methyl-4-pyridinyl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one.

What is the SMILES notation for 1-(2-methyl-4-pyridinyl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one?

The canonical SMILES for 1-(2-methyl-4-pyridinyl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one is Cc1cc(CC(=O)CC2CCC(CCN3CCc4nc(OCC(F)(F)F)sc4CC3)CC2)ccn1.

What is the InChIKey of 1-(2-methyl-4-pyridinyl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one?

The InChIKey is FPXRXAXWUYRCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O2S/c1-18-14-21(6-10-30-18)16-22(33)15-20-4-2-19(3-5-20)7-11-32-12-8-23-24(9-13-32)35-25(31-23)34-17-26(27,28)29/h6,10,14,19-20H,2-5,7-9,11-13,15-17H2,1H3.

What are the key properties of 1-(2-methyl-4-pyridinyl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one?

1-(2-methyl-4-pyridinyl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one has a molecular weight of 509.64 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methyl-4-pyridinyl)-3-[4-[2-[2-(2,2,2-trifluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]propan-2-one is sourced from PubChem (CID 158106700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).