N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide

C12H12N4OS — CID 171137537

IUPACN-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide
SMILESNc1nnc(CNC(=O)C=Cc2ccccc2)s1
InChIInChI=1S/C12H12N4OS/c13-12-16-15-11(18-12)8-14-10(17)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,16)(H,14,17)
InChIKeyRYLPCUKVFXRKRU-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.45
Rot. Bonds4

About N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide

N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide (PubChem CID 171137537) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide
PubChem CID171137537
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC NameN-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide
SMILESNc1nnc(CNC(=O)C=Cc2ccccc2)s1
InChIInChI=1S/C12H12N4OS/c13-12-16-15-11(18-12)8-14-10(17)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,16)(H,14,17)
InChIKeyRYLPCUKVFXRKRU-UHFFFAOYSA-N
XLogP1.45
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-phenylprop-2-enamide
CID 91790359
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-phenylprop-2-enamide
CID 79530449
N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-methylbenzamide
CID 92660456
(E)-3-(4-aminophenyl)-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide
CID 113290891
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
(E)-3-phenyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide
CID 9020986
(E)-N-(2-aminopropyl)-3-phenylprop-2-enamide
CID 63733129
N-[2-(methylamino)ethyl]-3-phenylprop-2-enamide
CID 76948085
(E)-N-[(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)methyl]-3-phenylprop-2-enamide
CID 9188470
N-(2-oxo-2-pyrimidin-2-ylethyl)-3-phenylprop-2-enamide
CID 151838842
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148

Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide (CID 171137537) is N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide is Nc1nnc(CNC(=O)C=Cc2ccccc2)s1.
What is the InChIKey of N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide?
The InChIKey is RYLPCUKVFXRKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c13-12-16-15-11(18-12)8-14-10(17)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H2,13,16)(H,14,17).
What are the key properties of N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide?
N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide has a molecular weight of 260.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 171137537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).