1-[[5-(3,5-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide

C20H23N5O4S2 — CID 55816343

IUPAC1-[[5-(3,5-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
SMILESCOc1cc(OC)cc(-c2nn(CN3CCCC(C(=O)Nc4nccs4)C3)c(=S)o2)c1
InChIInChI=1S/C20H23N5O4S2/c1-27-15-8-14(9-16(10-15)28-2)18-23-25(20(30)29-18)12-24-6-3-4-13(11-24)17(26)22-19-21-5-7-31-19/h5,7-10,13H,3-4,6,11-12H2,1-2H3,(H,21,22,26)
InChIKeyWBQCYRDZKPCKKF-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.65
Rot. Bonds7

About 1-[[5-(3,5-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide

1-[[5-(3,5-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide (PubChem CID 55816343) has the molecular formula C20H23N5O4S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-[[5-(3,5-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[5-(3,5-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
PubChem CID55816343
Molecular FormulaC20H23N5O4S2
Molecular Weight461.57 g/mol
Exact Mass461.12
IUPAC Name1-[[5-(3,5-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
SMILESCOc1cc(OC)cc(-c2nn(CN3CCCC(C(=O)Nc4nccs4)C3)c(=S)o2)c1
InChIInChI=1S/C20H23N5O4S2/c1-27-15-8-14(9-16(10-15)28-2)18-23-25(20(30)29-18)12-24-6-3-4-13(11-24)17(26)22-19-21-5-7-31-19/h5,7-10,13H,3-4,6,11-12H2,1-2H3,(H,21,22,26)
InChIKeyWBQCYRDZKPCKKF-UHFFFAOYSA-N
XLogP3.65
TPSA94.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methoxyphenoxy)acetyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55811121
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CID 25482833
1-benzyl-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 60548570
(3S)-1-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 95276205
(3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 96557903
(3R)-1-N-(4-methoxybutyl)-3-N-(1,3-thiazol-2-yl)piperidine-1,3-dicarboxamide
CID 94657727
(3R)-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-N-phenylpiperidine-3-carboxamide
CID 25490937
(3R)-1-[2-(5-methyl-1,2-oxazol-3-yl)acetyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 97219682
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
(3R)-1-(2-methoxybenzoyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94132003
1-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 47049309
1-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]sulfonyl-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 46365339

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3,5-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of 1-[[5-(3,5-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide (CID 55816343) is 1-[[5-(3,5-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[[5-(3,5-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-[[5-(3,5-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide is COc1cc(OC)cc(-c2nn(CN3CCCC(C(=O)Nc4nccs4)C3)c(=S)o2)c1.
What is the InChIKey of 1-[[5-(3,5-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is WBQCYRDZKPCKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4S2/c1-27-15-8-14(9-16(10-15)28-2)18-23-25(20(30)29-18)12-24-6-3-4-13(11-24)17(26)22-19-21-5-7-31-19/h5,7-10,13H,3-4,6,11-12H2,1-2H3,(H,21,22,26).
What are the key properties of 1-[[5-(3,5-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
1-[[5-(3,5-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3,5-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 55816343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).