1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(4,6-dimethyl-2-pyridinyl)-4-methylpentan-2-one

C33H40F2N4O3S — CID 167690339

About 1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(4,6-dimethyl-2-pyridinyl)-4-methylpentan-2-one

1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(4,6-dimethyl-2-pyridinyl)-4-methylpentan-2-one (PubChem CID 167690339) has the molecular formula C33H40F2N4O3S and a molecular weight of 610.77 g/mol. Its IUPAC name is 1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(4,6-dimethyl-2-pyridinyl)-4-methylpentan-2-one.

Molecular Properties

• Compound Name: 1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(4,6-dimethyl-2-pyridinyl)-4-methylpentan-2-one
• PubChem CID: 167690339
• Molecular Formula: C33H40F2N4O3S
• Molecular Weight: 610.77 g/mol
• Exact Mass: 610.28
• IUPAC Name: 1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(4,6-dimethyl-2-pyridinyl)-4-methylpentan-2-one
• SMILES: Cc1cc(C)nc(C(C)(C)CC(=O)CC2(CC(=O)c3nnc(-c4ccc(F)cc4F)s3)CN(C3CCC(C)(O)CC3)C2)c1
• InChI: InChI=1S/C33H40F2N4O3S/c1-20-12-21(2)36-28(13-20)31(3,4)15-24(40)16-33(18-39(19-33)23-8-10-32(5,42)11-9-23)17-27(41)30-38-37-29(43-30)25-7-6-22(34)14-26(25)35/h6-7,12-14,23,42H,8-11,15-19H2,1-5H3
• InChIKey: WVLVQRXBZVTAMZ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 96.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.77
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(4,6-dimethyl-2-pyridinyl)-4-methylpentan-2-one?

The IUPAC name of 1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(4,6-dimethyl-2-pyridinyl)-4-methylpentan-2-one (CID 167690339) is 1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(4,6-dimethyl-2-pyridinyl)-4-methylpentan-2-one.

What is the SMILES notation for 1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(4,6-dimethyl-2-pyridinyl)-4-methylpentan-2-one?

The canonical SMILES for 1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(4,6-dimethyl-2-pyridinyl)-4-methylpentan-2-one is Cc1cc(C)nc(C(C)(C)CC(=O)CC2(CC(=O)c3nnc(-c4ccc(F)cc4F)s3)CN(C3CCC(C)(O)CC3)C2)c1.

What is the InChIKey of 1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(4,6-dimethyl-2-pyridinyl)-4-methylpentan-2-one?

The InChIKey is WVLVQRXBZVTAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N4O3S/c1-20-12-21(2)36-28(13-20)31(3,4)15-24(40)16-33(18-39(19-33)23-8-10-32(5,42)11-9-23)17-27(41)30-38-37-29(43-30)25-7-6-22(34)14-26(25)35/h6-7,12-14,23,42H,8-11,15-19H2,1-5H3.

What are the key properties of 1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(4,6-dimethyl-2-pyridinyl)-4-methylpentan-2-one?

1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(4,6-dimethyl-2-pyridinyl)-4-methylpentan-2-one has a molecular weight of 610.77 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(4,6-dimethyl-2-pyridinyl)-4-methylpentan-2-one is sourced from PubChem (CID 167690339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).