N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

C14H18N4OS2 — CID 744045

IUPACN-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1
InChIInChI=1S/C14H18N4OS2/c1-9(2)12(19)15-13-16-17-14(21-13)20-11-7-5-10(6-8-11)18(3)4/h5-9H,1-4H3,(H,15,16,19)
InChIKeyJCTRMTIKZOFMCI-UHFFFAOYSA-N
MW322.46 g/mol
LogP3.35
Rot. Bonds5

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

N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 744045) has the molecular formula C14H18N4OS2 and a molecular weight of 322.46 g/mol. Its IUPAC name is N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID744045
Molecular FormulaC14H18N4OS2
Molecular Weight322.46 g/mol
Exact Mass322.09
IUPAC NameN-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1
InChIInChI=1S/C14H18N4OS2/c1-9(2)12(19)15-13-16-17-14(21-13)20-11-7-5-10(6-8-11)18(3)4/h5-9H,1-4H3,(H,15,16,19)
InChIKeyJCTRMTIKZOFMCI-UHFFFAOYSA-N
XLogP3.35
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]propanamide
CID 1547874
N-{5-[Ethyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-methylpropanamide
CID 22517984
N-(5-{[4-(dimethylamino)phenyl]sulfanyl}-1,3,4-thiadiazol-2-yl)butanamide
CID 664935
N-(5-{[4-(dimethylamino)phenyl]sulfanyl}-1,3,4-thiadiazol-2-yl)propanamide
CID 879262
N-(5-((2-oxo-2-(phenylamino)ethyl)thio)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 1470577
N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide
CID 2400614
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 3220493
N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 5091069
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 8483165
N-{5-[Methyl(phenyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}butanamide
CID 16017359
N-(5-{[isobutyl(phenyl)amino]sulfonyl}-1,3,4-thiadiazol-2-yl)butanamide
CID 22517966
N-(5-{[isobutyl(phenyl)amino]sulfonyl}-1,3,4-thiadiazol-2-yl)propanamide
CID 22517965

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 744045) is N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nnc(Sc2ccc(N(C)C)cc2)s1.
What is the InChIKey of N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The InChIKey is JCTRMTIKZOFMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS2/c1-9(2)12(19)15-13-16-17-14(21-13)20-11-7-5-10(6-8-11)18(3)4/h5-9H,1-4H3,(H,15,16,19).
What are the key properties of N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 322.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(dimethylamino)phenyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 744045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).