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

C13H14N4OS — CID 82176866

IUPACN-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESCc1ccc(-c2nnc(NC(=O)C3CC3)s2)cc1N
InChIInChI=1S/C13H14N4OS/c1-7-2-3-9(6-10(7)14)12-16-17-13(19-12)15-11(18)8-4-5-8/h2-3,6,8H,4-5,14H2,1H3,(H,15,17,18)
InChIKeyQWPCCEKFJYEDLA-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.44
Rot. Bonds3

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

N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (PubChem CID 82176866) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
PubChem CID82176866
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC NameN-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
SMILESCc1ccc(-c2nnc(NC(=O)C3CC3)s2)cc1N
InChIInChI=1S/C13H14N4OS/c1-7-2-3-9(6-10(7)14)12-16-17-13(19-12)15-11(18)8-4-5-8/h2-3,6,8H,4-5,14H2,1H3,(H,15,17,18)
InChIKeyQWPCCEKFJYEDLA-UHFFFAOYSA-N
XLogP2.44
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.44
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]oxolane-2-carboxamide
CID 82176865
N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 82105744
N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 82176867
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 4142881
N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-methoxypropanamide
CID 82176862
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 1451463
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
CID 1451435
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide
CID 99635970
N-[5-(5-amino-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 82176926
3-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 119787234
N-[5-amino-4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 82342338
N-[5-(3-amino-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 82176877

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide (CID 82176866) is N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide is Cc1ccc(-c2nnc(NC(=O)C3CC3)s2)cc1N.
What is the InChIKey of N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is QWPCCEKFJYEDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-7-2-3-9(6-10(7)14)12-16-17-13(19-12)15-11(18)8-4-5-8/h2-3,6,8H,4-5,14H2,1H3,(H,15,17,18).
What are the key properties of N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide?
N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 274.35 g/mol, XLogP of 2.44, 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]cyclopropanecarboxamide is sourced from PubChem (CID 82176866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).