N-[5-(2-oxopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

C14H15N3O2S2 — CID 892951

IUPACN-[5-(2-oxopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESCC(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1
InChIInChI=1S/C14H15N3O2S2/c1-10(18)9-20-14-17-16-13(21-14)15-12(19)8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,15,16,19)
InChIKeyVTJXABDQSDEHJW-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.79
Rot. Bonds7

About N-[5-(2-oxopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

N-[5-(2-oxopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 892951) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N-[5-(2-oxopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[5-(2-oxopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
PubChem CID892951
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC NameN-[5-(2-oxopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
SMILESCC(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1
InChIInChI=1S/C14H15N3O2S2/c1-10(18)9-20-14-17-16-13(21-14)15-12(19)8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,15,16,19)
InChIKeyVTJXABDQSDEHJW-UHFFFAOYSA-N
XLogP2.79
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.79
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

Sulfonamide deriv., 8
CID 44520906
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 803498
N-[5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 1227914
N-(5-(isopropylthio)-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 7095467
Acetamide, N-(5-((phenylmethyl)thio)-1,3,4-thiadiazol-2-yl)-
CID 101472
2-(3-Phenylpropionylamino)-1,3,4-thiadiazole-5-sulfonamide
CID 54430554
2-phenyl-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 821620
N-[5-(pentan-3-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 975548
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3120394
3-phenyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 3158290
N-(5-((3-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)pivalamide
CID 4305235
Methyl 2-((5-(3-phenylpropanamido)-1,3,4-thiadiazol-2-yl)thio)acetate
CID 8438755

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-oxopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[5-(2-oxopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 892951) is N-[5-(2-oxopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[5-(2-oxopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[5-(2-oxopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is CC(=O)CSc1nnc(NC(=O)CCc2ccccc2)s1.
What is the InChIKey of N-[5-(2-oxopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
The InChIKey is VTJXABDQSDEHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-10(18)9-20-14-17-16-13(21-14)15-12(19)8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,15,16,19).
What are the key properties of N-[5-(2-oxopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?
N-[5-(2-oxopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 321.43 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-oxopropylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 892951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).