1-(3-nitrothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C12H13N5O3S2 — CID 75471905

IUPAC1-(3-nitrothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(Nc1nncs1)C1CCN(c2sccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H13N5O3S2/c18-10(14-12-15-13-7-22-12)8-1-4-16(5-2-8)11-9(17(19)20)3-6-21-11/h3,6-8H,1-2,4-5H2,(H,14,15,18)
InChIKeyFFPOUIQXDXEGHZ-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.36
Rot. Bonds4

About 1-(3-nitrothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

1-(3-nitrothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 75471905) has the molecular formula C12H13N5O3S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-(3-nitrothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-nitrothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID75471905
Molecular FormulaC12H13N5O3S2
Molecular Weight339.40 g/mol
Exact Mass339.05
IUPAC Name1-(3-nitrothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(Nc1nncs1)C1CCN(c2sccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H13N5O3S2/c18-10(14-12-15-13-7-22-12)8-1-4-16(5-2-8)11-9(17(19)20)3-6-21-11/h3,6-8H,1-2,4-5H2,(H,14,15,18)
InChIKeyFFPOUIQXDXEGHZ-UHFFFAOYSA-N
XLogP2.36
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 55957732
1-ethylsulfonyl-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 6471356
1-(benzenesulfonyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 23826158
1-(4-ethoxypyrimidin-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 146142616
1-(3,4-dichlorophenyl)sulfonyl-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 27234369
1-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 48931738
1-(4-cyclohexylbenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 60523241
1-(3,3-difluorobutanoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 154739258
N-(4-nitrophenyl)-1-(6-thiophen-2-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 30364097
1-(4-phenylbutanoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 60523272
1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 98726037
1-(2-nitrophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 16959460

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-nitrothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 75471905) is 1-(3-nitrothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-nitrothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-nitrothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is O=C(Nc1nncs1)C1CCN(c2sccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(3-nitrothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is FFPOUIQXDXEGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S2/c18-10(14-12-15-13-7-22-12)8-1-4-16(5-2-8)11-9(17(19)20)3-6-21-11/h3,6-8H,1-2,4-5H2,(H,14,15,18).
What are the key properties of 1-(3-nitrothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
1-(3-nitrothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 75471905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).