(2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one

C23H29NO3S — CID 94011806

IUPAC(2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
SMILESCOc1ccc(S[C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H29NO3S/c1-17(28-20-9-10-21(26-2)22(16-20)27-3)23(25)24-13-11-19(12-14-24)15-18-7-5-4-6-8-18/h4-10,16-17,19H,11-15H2,1-3H3/t17-/m0/s1
InChIKeyLXYZVGIBZDVEKO-KRWDZBQOSA-N
MW399.56 g/mol
LogP4.67
Rot. Bonds7

About (2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one

(2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one (PubChem CID 94011806) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
PubChem CID94011806
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name(2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
SMILESCOc1ccc(S[C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H29NO3S/c1-17(28-20-9-10-21(26-2)22(16-20)27-3)23(25)24-13-11-19(12-14-24)15-18-7-5-4-6-8-18/h4-10,16-17,19H,11-15H2,1-3H3/t17-/m0/s1
InChIKeyLXYZVGIBZDVEKO-KRWDZBQOSA-N
XLogP4.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053
4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]piperazine-1-carbaldehyde
CID 43916108
2-(3,4-dimethoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 43885604
(4-benzylpiperidin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
CID 1126109
1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 51073687
2-cyclopropyl-1-[4-[(3,4-dimethoxyphenyl)methyl]piperidin-1-yl]propan-1-one
CID 110628517
(2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 8735182
2-(4-benzylpiperidin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide
CID 108506198
2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 46771977
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenoxy)propan-1-one
CID 43905657
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 94027306
(2S)-1-(4-benzylpiperidin-1-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one
CID 9249428

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one (CID 94011806) is (2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one is COc1ccc(S[C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of (2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one?
The InChIKey is LXYZVGIBZDVEKO-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-17(28-20-9-10-21(26-2)22(16-20)27-3)23(25)24-13-11-19(12-14-24)15-18-7-5-4-6-8-18/h4-10,16-17,19H,11-15H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one?
(2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one has a molecular weight of 399.56 g/mol, XLogP of 4.67, 7 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-(3,4-dimethoxyphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 94011806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).