4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide

C12H11N5O3S — CID 29411788

IUPAC4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
SMILESNc1ccc(C(=O)Nc2nnc(C3CC3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O3S/c13-8-4-3-7(5-9(8)17(19)20)10(18)14-12-16-15-11(21-12)6-1-2-6/h3-6H,1-2,13H2,(H,14,16,18)
InChIKeyPHRBBEOQGSRQJU-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.16
Rot. Bonds4

About 4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide

4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide (PubChem CID 29411788) has the molecular formula C12H11N5O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is 4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
PubChem CID29411788
Molecular FormulaC12H11N5O3S
Molecular Weight305.32 g/mol
Exact Mass305.06
IUPAC Name4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
SMILESNc1ccc(C(=O)Nc2nnc(C3CC3)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O3S/c13-8-4-3-7(5-9(8)17(19)20)10(18)14-12-16-15-11(21-12)6-1-2-6/h3-6H,1-2,13H2,(H,14,16,18)
InChIKeyPHRBBEOQGSRQJU-UHFFFAOYSA-N
XLogP2.16
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-bromo-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
CID 8502998
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 16572014
4-methyl-3-nitro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 19182046
4-(carbamoylamino)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)benzamide
CID 78770285
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(4-nitrophenyl)sulfamoyl]benzamide
CID 4626175
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 735968
4-chloro-N-[5-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 17203010
4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide
CID 115661232
N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 17202955
4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 43004313
4-amino-3-nitro-N-(1,2,4-triazin-3-yl)benzamide
CID 114389514
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbenzamide
CID 18189556

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide (CID 29411788) is 4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide is Nc1ccc(C(=O)Nc2nnc(C3CC3)s2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide?
The InChIKey is PHRBBEOQGSRQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3S/c13-8-4-3-7(5-9(8)17(19)20)10(18)14-12-16-15-11(21-12)6-1-2-6/h3-6H,1-2,13H2,(H,14,16,18).
What are the key properties of 4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide?
4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide has a molecular weight of 305.32 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 29411788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).