(2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one

C18H23N3O4S — CID 9362198

IUPAC(2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)N3CCCCC3)o2)cc1OC
InChIInChI=1S/C18H23N3O4S/c1-12(17(22)21-9-5-4-6-10-21)26-18-20-19-16(25-18)13-7-8-14(23-2)15(11-13)24-3/h7-8,11-12H,4-6,9-10H2,1-3H3/t12-/m0/s1
InChIKeyGNDMVEIAXWYFQR-LBPRGKRZSA-N
MW377.47 g/mol
LogP3.25
Rot. Bonds6

About (2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one

(2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one (PubChem CID 9362198) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is (2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
PubChem CID9362198
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name(2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
SMILESCOc1ccc(-c2nnc(S[C@@H](C)C(=O)N3CCCCC3)o2)cc1OC
InChIInChI=1S/C18H23N3O4S/c1-12(17(22)21-9-5-4-6-10-21)26-18-20-19-16(25-18)13-7-8-14(23-2)15(11-13)24-3/h7-8,11-12H,4-6,9-10H2,1-3H3/t12-/m0/s1
InChIKeyGNDMVEIAXWYFQR-LBPRGKRZSA-N
XLogP3.25
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one with MolForge

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Related Compounds

1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 51234701
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42982465
(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7683478
(2S)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7556794
(2S)-1-(azepan-1-yl)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 9309045
(2S)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7940540
N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 17430485
(2R)-N-cyclohexyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 40579060
(2S)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7562531
(2S)-N-cyclopentyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7857374
1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 46616774
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9362265

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one (CID 9362198) is (2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one is COc1ccc(-c2nnc(S[C@@H](C)C(=O)N3CCCCC3)o2)cc1OC.
What is the InChIKey of (2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is GNDMVEIAXWYFQR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-12(17(22)21-9-5-4-6-10-21)26-18-20-19-16(25-18)13-7-8-14(23-2)15(11-13)24-3/h7-8,11-12H,4-6,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one?
(2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 377.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 9362198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).