(2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one

C23H32N4OS — CID 97265009

IUPAC(2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H32N4OS/c1-17-15-18(2)25-23(24-17)26-21(11-14-29-3)22(28)27-12-9-20(10-13-27)16-19-7-5-4-6-8-19/h4-8,15,20-21H,9-14,16H2,1-3H3,(H,24,25,26)/t21-/m1/s1
InChIKeyUWCZVABZHLFQEO-OAQYLSRUSA-N
MW412.60 g/mol
LogP4.11
Rot. Bonds8

About (2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one

(2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one (PubChem CID 97265009) has the molecular formula C23H32N4OS and a molecular weight of 412.60 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one
PubChem CID97265009
Molecular FormulaC23H32N4OS
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Name(2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H32N4OS/c1-17-15-18(2)25-23(24-17)26-21(11-14-29-3)22(28)27-12-9-20(10-13-27)16-19-7-5-4-6-8-19/h4-8,15,20-21H,9-14,16H2,1-3H3,(H,24,25,26)/t21-/m1/s1
InChIKeyUWCZVABZHLFQEO-OAQYLSRUSA-N
XLogP4.11
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one with MolForge

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Related Compounds

(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one
CID 96556968
2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 71705348
N-cyclopentyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
CID 71703934
N-[1-(4-benzylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 20969431
(1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 91638703
1-(4-benzylpiperidin-1-yl)-2-[(2,6-dimethylpyrimidin-4-yl)amino]ethanone
CID 133342486
1-(4-benzylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79196158
N-[1-(4-benzylpiperidin-1-yl)-1-oxopentan-2-yl]hexanamide
CID 42703671
(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide
CID 97263701
(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylsulfanylbutanamide
CID 97266195
(2S)-2-(benzylamino)-1-(4-benzylpiperidin-1-yl)-3-phenylpropan-1-one
CID 67385330
(2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 8735182

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one (CID 97265009) is (2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one is CSCC[C@@H](Nc1nc(C)cc(C)n1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one?
The InChIKey is UWCZVABZHLFQEO-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H32N4OS/c1-17-15-18(2)25-23(24-17)26-21(11-14-29-3)22(28)27-12-9-20(10-13-27)16-19-7-5-4-6-8-19/h4-8,15,20-21H,9-14,16H2,1-3H3,(H,24,25,26)/t21-/m1/s1.
What are the key properties of (2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one?
(2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one has a molecular weight of 412.60 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 97265009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).