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

C32H38F2N4O3S — CID 167617575

IUPAC1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methyl-4-(4-methyl-2-pyridinyl)pentan-2-one
SMILESCc1ccnc(C(C)(C)CC(=O)CC2(CC(=O)c3nnc(-c4ccc(F)cc4F)s3)CN(C3CCC(C)(O)CC3)C2)c1
InChIInChI=1S/C32H38F2N4O3S/c1-20-9-12-35-27(13-20)30(2,3)15-23(39)16-32(18-38(19-32)22-7-10-31(4,41)11-8-22)17-26(40)29-37-36-28(42-29)24-6-5-21(33)14-25(24)34/h5-6,9,12-14,22,41H,7-8,10-11,15-19H2,1-4H3
InChIKeyLYUHYGWJZNGXQF-UHFFFAOYSA-N
MW596.74 g/mol
LogP6.08
Rot. Bonds10

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-methyl-4-(4-methyl-2-pyridinyl)pentan-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-methyl-4-(4-methyl-2-pyridinyl)pentan-2-one (PubChem CID 167617575) has the molecular formula C32H38F2N4O3S and a molecular weight of 596.74 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-methyl-4-(4-methyl-2-pyridinyl)pentan-2-one.

Molecular Properties

Compound Name1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methyl-4-(4-methyl-2-pyridinyl)pentan-2-one
PubChem CID167617575
Molecular FormulaC32H38F2N4O3S
Molecular Weight596.74 g/mol
Exact Mass596.26
IUPAC Name1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methyl-4-(4-methyl-2-pyridinyl)pentan-2-one
SMILESCc1ccnc(C(C)(C)CC(=O)CC2(CC(=O)c3nnc(-c4ccc(F)cc4F)s3)CN(C3CCC(C)(O)CC3)C2)c1
InChIInChI=1S/C32H38F2N4O3S/c1-20-9-12-35-27(13-20)30(2,3)15-23(39)16-32(18-38(19-32)22-7-10-31(4,41)11-8-22)17-26(40)29-37-36-28(42-29)24-6-5-21(33)14-25(24)34/h5-6,9,12-14,22,41H,7-8,10-11,15-19H2,1-4H3
InChIKeyLYUHYGWJZNGXQF-UHFFFAOYSA-N
XLogP6.08
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[2-[5-(2,4-difluorophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methyl-4-(4-methyl-2-pyridinyl)pentan-2-one with MolForge

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Related Compounds

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
1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methyl-4-(4-methylpyrimidin-2-yl)pentan-2-one
CID 167668608
1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methyl-4-pyridin-4-ylpentan-2-one
CID 167630053
1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(2-fluorophenyl)-4-methylpentan-2-one
CID 167612764
1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(4-methoxyphenyl)-4-methylpentan-2-one
CID 167628811
4-(3-chlorophenyl)-1-[3-[2-[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methylpentan-2-one
CID 167539512
1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one
CID 167540203
1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(2-oxaspiro[3.5]nonan-7-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one
CID 167679271
1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(oxan-4-yl)azetidin-3-yl]-4-methyl-4-pyridin-2-ylpentan-2-one
CID 167533312
1-[1-cyclohexyl-3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one
CID 167691104
5-(2,4-difluorophenyl)-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-[2-[2-(4-methylpyrimidin-2-yl)propan-2-ylamino]-2-oxoethyl]azetidin-3-yl]-1,2-oxazole-3-carboxamide
CID 166021647
5-(2,4-difluorophenyl)-N-[1-(4-hydroxy-4-methylcyclohexyl)-3-[2-oxo-2-(2-pyridin-2-ylpropan-2-ylamino)ethyl]azetidin-3-yl]-1,2-oxazole-3-carboxamide
CID 166021587

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-methyl-4-(4-methyl-2-pyridinyl)pentan-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-methyl-4-(4-methyl-2-pyridinyl)pentan-2-one (CID 167617575) 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-methyl-4-(4-methyl-2-pyridinyl)pentan-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-methyl-4-(4-methyl-2-pyridinyl)pentan-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-methyl-4-(4-methyl-2-pyridinyl)pentan-2-one is Cc1ccnc(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-methyl-4-(4-methyl-2-pyridinyl)pentan-2-one?
The InChIKey is LYUHYGWJZNGXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N4O3S/c1-20-9-12-35-27(13-20)30(2,3)15-23(39)16-32(18-38(19-32)22-7-10-31(4,41)11-8-22)17-26(40)29-37-36-28(42-29)24-6-5-21(33)14-25(24)34/h5-6,9,12-14,22,41H,7-8,10-11,15-19H2,1-4H3.
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-methyl-4-(4-methyl-2-pyridinyl)pentan-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-methyl-4-(4-methyl-2-pyridinyl)pentan-2-one has a molecular weight of 596.74 g/mol, XLogP of 6.08, 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-methyl-4-(4-methyl-2-pyridinyl)pentan-2-one is sourced from PubChem (CID 167617575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).