(2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one

C22H29N3OS — CID 8735182

IUPAC(2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
SMILESCc1nc(S[C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)nc(C)c1C
InChIInChI=1S/C22H29N3OS/c1-15-16(2)23-22(24-17(15)3)27-18(4)21(26)25-12-10-20(11-13-25)14-19-8-6-5-7-9-19/h5-9,18,20H,10-14H2,1-4H3/t18-/m0/s1
InChIKeyFZNYYAZSLXGPMI-SFHVURJKSA-N
MW383.56 g/mol
LogP4.36
Rot. Bonds5

About (2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one

(2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one (PubChem CID 8735182) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
PubChem CID8735182
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name(2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
SMILESCc1nc(S[C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)nc(C)c1C
InChIInChI=1S/C22H29N3OS/c1-15-16(2)23-22(24-17(15)3)27-18(4)21(26)25-12-10-20(11-13-25)14-19-8-6-5-7-9-19/h5-9,18,20H,10-14H2,1-4H3/t18-/m0/s1
InChIKeyFZNYYAZSLXGPMI-SFHVURJKSA-N
XLogP4.36
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one with MolForge

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Related Compounds

(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053
(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 25466419
2-[2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 24589923
1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 51073687
3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889954
(2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
CID 94011806
(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8937767
(2S)-1-(4-benzylpiperidin-1-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8959865
(2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one
CID 40678913
(2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one
CID 27047728
1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 46674789
(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41189534

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one (CID 8735182) is (2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one is Cc1nc(S[C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)nc(C)c1C.
What is the InChIKey of (2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one?
The InChIKey is FZNYYAZSLXGPMI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-15-16(2)23-22(24-17(15)3)27-18(4)21(26)25-12-10-20(11-13-25)14-19-8-6-5-7-9-19/h5-9,18,20H,10-14H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one?
(2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one has a molecular weight of 383.56 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 8735182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).