N-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide

C20H20N4O2S3 — CID 19298920

IUPACN-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCCSc1nsc(NC(=O)CSc2cccc(NC(=O)c3cccc(C)c3)c2)n1
InChIInChI=1S/C20H20N4O2S3/c1-3-27-20-23-19(29-24-20)22-17(25)12-28-16-9-5-8-15(11-16)21-18(26)14-7-4-6-13(2)10-14/h4-11H,3,12H2,1-2H3,(H,21,26)(H,22,23,24,25)
InChIKeyZLRXYSQZVNBWOJ-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.94
Rot. Bonds8

About N-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide

N-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 19298920) has the molecular formula C20H20N4O2S3 and a molecular weight of 444.61 g/mol. Its IUPAC name is N-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
PubChem CID19298920
Molecular FormulaC20H20N4O2S3
Molecular Weight444.61 g/mol
Exact Mass444.07
IUPAC NameN-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCCSc1nsc(NC(=O)CSc2cccc(NC(=O)c3cccc(C)c3)c2)n1
InChIInChI=1S/C20H20N4O2S3/c1-3-27-20-23-19(29-24-20)22-17(25)12-28-16-9-5-8-15(11-16)21-18(26)14-7-4-6-13(2)10-14/h4-11H,3,12H2,1-2H3,(H,21,26)(H,22,23,24,25)
InChIKeyZLRXYSQZVNBWOJ-UHFFFAOYSA-N
XLogP4.94
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide (CID 19298920) is N-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide is CCSc1nsc(NC(=O)CSc2cccc(NC(=O)c3cccc(C)c3)c2)n1.
What is the InChIKey of N-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is ZLRXYSQZVNBWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S3/c1-3-27-20-23-19(29-24-20)22-17(25)12-28-16-9-5-8-15(11-16)21-18(26)14-7-4-6-13(2)10-14/h4-11H,3,12H2,1-2H3,(H,21,26)(H,22,23,24,25).
What are the key properties of N-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide?
N-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 444.61 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 19298920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).