N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C17H13N3O2S2 — CID 4276006

IUPACN-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2)s1)c1ccccc1
InChIInChI=1S/C17H13N3O2S2/c21-14(12-7-3-1-4-8-12)11-23-17-20-19-16(24-17)18-15(22)13-9-5-2-6-10-13/h1-10H,11H2,(H,18,19,22)
InChIKeyKGCQSTSOGPZYBX-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.77
Rot. Bonds6

About N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 4276006) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID4276006
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC NameN-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2)s1)c1ccccc1
InChIInChI=1S/C17H13N3O2S2/c21-14(12-7-3-1-4-8-12)11-23-17-20-19-16(24-17)18-15(22)13-9-5-2-6-10-13/h1-10H,11H2,(H,18,19,22)
InChIKeyKGCQSTSOGPZYBX-UHFFFAOYSA-N
XLogP3.77
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.77
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-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4254017
N-[5-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 1326310
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3421974
2-bromo-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42805848
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
CID 52988728
3-methyl-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-4-carboxamide
CID 46299902
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665
1-(3,4-dichlorophenyl)-3-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 41017460
N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3220521
3-chloro-N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42805458
N-[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3688160

Frequently Asked Questions

What is the IUPAC name of N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 4276006) is N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is O=C(CSc1nnc(NC(=O)c2ccccc2)s1)c1ccccc1.
What is the InChIKey of N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is KGCQSTSOGPZYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c21-14(12-7-3-1-4-8-12)11-23-17-20-19-16(24-17)18-15(22)13-9-5-2-6-10-13/h1-10H,11H2,(H,18,19,22).
What are the key properties of N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 355.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 4276006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).