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

C15H16N4O2S2 — CID 1462698

IUPACN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(SCC(=O)NC3CC3)s2)c1
InChIInChI=1S/C15H16N4O2S2/c1-9-3-2-4-10(7-9)13(21)17-14-18-19-15(23-14)22-8-12(20)16-11-5-6-11/h2-4,7,11H,5-6,8H2,1H3,(H,16,20)(H,17,18,21)
InChIKeyYZGVLJDETCFOHJ-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.47
Rot. Bonds6

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

N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 1462698) 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]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
PubChem CID1462698
Molecular FormulaC15H16N4O2S2
Molecular Weight348.45 g/mol
Exact Mass348.07
IUPAC NameN-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(SCC(=O)NC3CC3)s2)c1
InChIInChI=1S/C15H16N4O2S2/c1-9-3-2-4-10(7-9)13(21)17-14-18-19-15(23-14)22-8-12(20)16-11-5-6-11/h2-4,7,11H,5-6,8H2,1H3,(H,16,20)(H,17,18,21)
InChIKeyYZGVLJDETCFOHJ-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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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The IUPAC name of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 1462698) is N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nnc(SCC(=O)NC3CC3)s2)c1.
What is the InChIKey of N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The InChIKey is YZGVLJDETCFOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S2/c1-9-3-2-4-10(7-9)13(21)17-14-18-19-15(23-14)22-8-12(20)16-11-5-6-11/h2-4,7,11H,5-6,8H2,1H3,(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]-3-methylbenzamide?
N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-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]-3-methylbenzamide is sourced from PubChem (CID 1462698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).