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

C11H12N4OS — CID 82176796

IUPACN-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(-c2ccccc2N)s1
InChIInChI=1S/C11H12N4OS/c1-2-9(16)13-11-15-14-10(17-11)7-5-3-4-6-8(7)12/h3-6H,2,12H2,1H3,(H,13,15,16)
InChIKeyBLZNIDCQNXGYIS-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.14
Rot. Bonds3

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

N-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 82176796) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is N-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID82176796
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC NameN-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(-c2ccccc2N)s1
InChIInChI=1S/C11H12N4OS/c1-2-9(16)13-11-15-14-10(17-11)7-5-3-4-6-8(7)12/h3-6H,2,12H2,1H3,(H,13,15,16)
InChIKeyBLZNIDCQNXGYIS-UHFFFAOYSA-N
XLogP2.14
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.14
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-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 977320
N-[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]propanamide
CID 71392216
N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 794578
3-amino-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 119745140
3-(2-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide;hydrochloride
CID 120607869
N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 82176912
N-[5-[2-[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 2039486
N-[5-(3-amino-4,5-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 82176944
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(methylsulfamoyl)acetamide
CID 131963165
3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 12669831
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(propanoylamino)propanamide
CID 3463446
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 1451463

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 82176796) is N-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(-c2ccccc2N)s1.
What is the InChIKey of N-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is BLZNIDCQNXGYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-2-9(16)13-11-15-14-10(17-11)7-5-3-4-6-8(7)12/h3-6H,2,12H2,1H3,(H,13,15,16).
What are the key properties of N-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 248.31 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-aminophenyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 82176796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).