1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C15H14IN5O4S — CID 55957732

IUPAC1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(Nc1nncs1)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2I)CC1
InChIInChI=1S/C15H14IN5O4S/c16-12-2-1-10(21(24)25)7-11(12)14(23)20-5-3-9(4-6-20)13(22)18-15-19-17-8-26-15/h1-2,7-9H,3-6H2,(H,18,19,22)
InChIKeyNUFGGWCMZLDOGF-UHFFFAOYSA-N
MW487.28 g/mol
LogP2.54
Rot. Bonds4

About 1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 55957732) has the molecular formula C15H14IN5O4S and a molecular weight of 487.28 g/mol. Its IUPAC name is 1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID55957732
Molecular FormulaC15H14IN5O4S
Molecular Weight487.28 g/mol
Exact Mass486.98
IUPAC Name1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(Nc1nncs1)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2I)CC1
InChIInChI=1S/C15H14IN5O4S/c16-12-2-1-10(21(24)25)7-11(12)14(23)20-5-3-9(4-6-20)13(22)18-15-19-17-8-26-15/h1-2,7-9H,3-6H2,(H,18,19,22)
InChIKeyNUFGGWCMZLDOGF-UHFFFAOYSA-N
XLogP2.54
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone
CID 43585990
ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate
CID 39715932
1-(3-nitrothiophen-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 75471905
1-(5-ethylfuran-2-carbonyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 60523042
1-(2-chlorobenzoyl)-N-(2-chloro-4-nitrophenyl)piperidine-4-carboxamide
CID 17223292
1-(4-cyclohexylbenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 60523241
2-hydrazinyl-5-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 55052407
2-(methylamino)-5-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29369991
1-(5-nitro-2-phenoxybenzoyl)-N-phenylpiperidine-4-carboxamide
CID 52637096
N-(2-chloro-5-nitrophenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 17224082
2-methoxy-5-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29370129
[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 55866995

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 55957732) is 1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is O=C(Nc1nncs1)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2I)CC1.
What is the InChIKey of 1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is NUFGGWCMZLDOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14IN5O4S/c16-12-2-1-10(21(24)25)7-11(12)14(23)20-5-3-9(4-6-20)13(22)18-15-19-17-8-26-15/h1-2,7-9H,3-6H2,(H,18,19,22).
What are the key properties of 1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 487.28 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55957732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).