N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

C12H14N4OS — CID 82105723

IUPACN-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(-c2cccc(N)c2)s1
InChIInChI=1S/C12H14N4OS/c1-7(2)10(17)14-12-16-15-11(18-12)8-4-3-5-9(13)6-8/h3-7H,13H2,1-2H3,(H,14,16,17)
InChIKeyPXFCGZQCDCJLMZ-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.38
Rot. Bonds3

About N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 82105723) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID82105723
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC NameN-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(-c2cccc(N)c2)s1
InChIInChI=1S/C12H14N4OS/c1-7(2)10(17)14-12-16-15-11(18-12)8-4-3-5-9(13)6-8/h3-7H,13H2,1-2H3,(H,14,16,17)
InChIKeyPXFCGZQCDCJLMZ-UHFFFAOYSA-N
XLogP2.38
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 82105744
N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 82176812
2-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 4117288
(2R)-2-amino-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7414353
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropanoylamino)butanamide
CID 7493546
2-amino-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide;hydrochloride
CID 119745185
(2R)-2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 1451460
(2S)-2-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7092310
(2S,3R)-2-amino-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 812182
3-(5-methyl-1,3,4-thiadiazol-2-yl)aniline
CID 16763184
ethane;2-methyl-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 165141037
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 82176839

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 82105723) is N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nnc(-c2cccc(N)c2)s1.
What is the InChIKey of N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The InChIKey is PXFCGZQCDCJLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-7(2)10(17)14-12-16-15-11(18-12)8-4-3-5-9(13)6-8/h3-7H,13H2,1-2H3,(H,14,16,17).
What are the key properties of N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 262.34 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 82105723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).