3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide

C17H15N5O3S — CID 47044436

IUPAC3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C17H15N5O3S/c23-15(10-11-18-13-8-4-5-9-14(13)22(24)25)19-17-20-16(21-26-17)12-6-2-1-3-7-12/h1-9,18H,10-11H2,(H,19,20,21,23)
InChIKeyPPDXXJCTYAMFAB-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.55
Rot. Bonds7

About 3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide

3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide (PubChem CID 47044436) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide.

Molecular Properties

Compound Name3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide
PubChem CID47044436
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])Nc1nc(-c2ccccc2)ns1
InChIInChI=1S/C17H15N5O3S/c23-15(10-11-18-13-8-4-5-9-14(13)22(24)25)19-17-20-16(21-26-17)12-6-2-1-3-7-12/h1-9,18H,10-11H2,(H,19,20,21,23)
InChIKeyPPDXXJCTYAMFAB-UHFFFAOYSA-N
XLogP3.55
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-(2-nitroanilino)-N-(2-phenylimidazo[1,2-a]pyridin-3-yl)propanamide
CID 55513544
N-(2,5-dibromo-3-pyridinyl)-3-(2-nitroanilino)propanamide
CID 71849761
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
CID 16962834
(3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid
CID 135291997
N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
CID 16962930
3-(2-nitroanilino)-N-[3-(1H-pyrazol-5-yl)phenyl]propanamide
CID 46412486
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
CID 16962942
2-methylidene-4-(2-nitroanilino)butanoic acid
CID 23139707
N-(3-bromophenyl)-3-(2-nitroanilino)propanamide
CID 16620730
N-(1-methyl-6-oxo-3-pyridinyl)-3-(2-nitroanilino)propanamide
CID 47067450
N-[3-(2-nitroanilino)-3-oxopropyl]benzamide
CID 62707198
N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
CID 16962807

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide?
The IUPAC name of 3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide (CID 47044436) is 3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide.
What is the SMILES notation for 3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide?
The canonical SMILES for 3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide is O=C(CCNc1ccccc1[N+](=O)[O-])Nc1nc(-c2ccccc2)ns1.
What is the InChIKey of 3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide?
The InChIKey is PPDXXJCTYAMFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c23-15(10-11-18-13-8-4-5-9-14(13)22(24)25)19-17-20-16(21-26-17)12-6-2-1-3-7-12/h1-9,18H,10-11H2,(H,19,20,21,23).
What are the key properties of 3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide?
3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide has a molecular weight of 369.41 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide is sourced from PubChem (CID 47044436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).