N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

C15H16N4O2S2 — CID 2296044

IUPACN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nnc(SCC(=O)NC2CC2)s1
InChIInChI=1S/C15H16N4O2S2/c1-9-4-2-3-5-11(9)13(21)17-14-18-19-15(23-14)22-8-12(20)16-10-6-7-10/h2-5,10H,6-8H2,1H3,(H,16,20)(H,17,18,21)
InChIKeyUKPCCEHNTYRKOT-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.47
Rot. Bonds6

About N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (PubChem CID 2296044) has the molecular formula C15H16N4O2S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
PubChem CID2296044
Molecular FormulaC15H16N4O2S2
Molecular Weight348.45 g/mol
Exact Mass348.07
IUPAC NameN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nnc(SCC(=O)NC2CC2)s1
InChIInChI=1S/C15H16N4O2S2/c1-9-4-2-3-5-11(9)13(21)17-14-18-19-15(23-14)22-8-12(20)16-10-6-7-10/h2-5,10H,6-8H2,1H3,(H,16,20)(H,17,18,21)
InChIKeyUKPCCEHNTYRKOT-UHFFFAOYSA-N
XLogP2.47
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
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

N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 803498
N-(5-(isopropylthio)-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 7095467
N-(5-Cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-4-fluoro-benzamide
CID 1462686
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 871615
3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 44578818
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 739607
N-[5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 1293833
N-(5-Cyclopropylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-3-methyl-benzamide
CID 1462698
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-2-fluoro-benzamide
CID 1470434
N-(5-Cyclopentylcarbamoylmethylsulfanyl-[1,3,4]thiadiazol-2-yl)-2,4-difluoro-benzamide
CID 1470444
2-Fluoro-N-[5-(2-oxo-2-piperidin-1-yl-ethylsulfanyl)-[1,3,4]thiadiazol-2-yl]-benzamide
CID 1470475
N-cyclopentyl-2-((5-(2-(4-fluorophenyl)acetamido)-1,3,4-thiadiazol-2-yl)thio)acetamide
CID 7191380

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The IUPAC name of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (CID 2296044) is N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1nnc(SCC(=O)NC2CC2)s1.
What is the InChIKey of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The InChIKey is UKPCCEHNTYRKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S2/c1-9-4-2-3-5-11(9)13(21)17-14-18-19-15(23-14)22-8-12(20)16-10-6-7-10/h2-5,10H,6-8H2,1H3,(H,16,20)(H,17,18,21).
What are the key properties of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide has a molecular weight of 348.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 2296044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).