N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide

C12H12N4O3S — CID 825391

IUPACN-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H12N4O3S/c1-2-4-10(17)13-12-15-14-11(20-12)8-5-3-6-9(7-8)16(18)19/h3,5-7H,2,4H2,1H3,(H,13,15,17)
InChIKeyGRJYREVMAVTLDQ-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.85
Rot. Bonds5

About N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide

N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 825391) has the molecular formula C12H12N4O3S and a molecular weight of 292.32 g/mol. Its IUPAC name is N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID825391
Molecular FormulaC12H12N4O3S
Molecular Weight292.32 g/mol
Exact Mass292.06
IUPAC NameN-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H12N4O3S/c1-2-4-10(17)13-12-15-14-11(20-12)8-5-3-6-9(7-8)16(18)19/h3,5-7H,2,4H2,1H3,(H,13,15,17)
InChIKeyGRJYREVMAVTLDQ-UHFFFAOYSA-N
XLogP2.85
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4248743
2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide
CID 155923811
N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide
CID 155925494
3,5-dichloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23850418
4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1087665
methyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 5214878
N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 845637
2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4305236
N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 82176867
(2S)-2-(4-methylphenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7121144
(2R)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 41056983
5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4142059

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 825391) is N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is GRJYREVMAVTLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3S/c1-2-4-10(17)13-12-15-14-11(20-12)8-5-3-6-9(7-8)16(18)19/h3,5-7H,2,4H2,1H3,(H,13,15,17).
What are the key properties of N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 292.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 825391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).