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

C13H16N4OS — CID 82105744

IUPACN-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCc1ccc(-c2nnc(NC(=O)C(C)C)s2)cc1N
InChIInChI=1S/C13H16N4OS/c1-7(2)11(18)15-13-17-16-12(19-13)9-5-4-8(3)10(14)6-9/h4-7H,14H2,1-3H3,(H,15,17,18)
InChIKeyUOQFZXGUUJTDGI-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.69
Rot. Bonds3

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

N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 82105744) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID82105744
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCc1ccc(-c2nnc(NC(=O)C(C)C)s2)cc1N
InChIInChI=1S/C13H16N4OS/c1-7(2)11(18)15-13-17-16-12(19-13)9-5-4-8(3)10(14)6-9/h4-7H,14H2,1-3H3,(H,15,17,18)
InChIKeyUOQFZXGUUJTDGI-UHFFFAOYSA-N
XLogP2.69
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.69
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]cyclopropanecarboxamide
CID 82176866
N-[5-(3-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 82105723
N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 82176867
N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide
CID 82176862
2-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 4117288
N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 82176865
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropanoylamino)butanamide
CID 7493546
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 82176839
2-amino-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 42757431
(2S)-2-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-4-methylpentanamide
CID 119787265
2-ethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3357171
(2R)-2-amino-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7414353

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 82105744) is N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is Cc1ccc(-c2nnc(NC(=O)C(C)C)s2)cc1N.
What is the InChIKey of N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The InChIKey is UOQFZXGUUJTDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-7(2)11(18)15-13-17-16-12(19-13)9-5-4-8(3)10(14)6-9/h4-7H,14H2,1-3H3,(H,15,17,18).
What are the key properties of N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 276.37 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 82105744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).