N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide

C22H24N4O4S3 — CID 19299190

IUPACN-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCCSc1nsc(NC(=O)C(C)Sc2cccc(NC(=O)c3c(OC)cccc3OC)c2)n1
InChIInChI=1S/C22H24N4O4S3/c1-5-31-22-25-21(33-26-22)24-19(27)13(2)32-15-9-6-8-14(12-15)23-20(28)18-16(29-3)10-7-11-17(18)30-4/h6-13H,5H2,1-4H3,(H,23,28)(H,24,25,26,27)
InChIKeyQWUNMNKEFMFCSM-UHFFFAOYSA-N
MW504.66 g/mol
LogP5.04
Rot. Bonds10

About N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide

N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (PubChem CID 19299190) has the molecular formula C22H24N4O4S3 and a molecular weight of 504.66 g/mol. Its IUPAC name is N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
PubChem CID19299190
Molecular FormulaC22H24N4O4S3
Molecular Weight504.66 g/mol
Exact Mass504.10
IUPAC NameN-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
SMILESCCSc1nsc(NC(=O)C(C)Sc2cccc(NC(=O)c3c(OC)cccc3OC)c2)n1
InChIInChI=1S/C22H24N4O4S3/c1-5-31-22-25-21(33-26-22)24-19(27)13(2)32-15-9-6-8-14(12-15)23-20(28)18-16(29-3)10-7-11-17(18)30-4/h6-13H,5H2,1-4H3,(H,23,28)(H,24,25,26,27)
InChIKeyQWUNMNKEFMFCSM-UHFFFAOYSA-N
XLogP5.04
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19318152
N-[(E)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19321194
N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 21170427
N-[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907849
2,6-dimethoxy-N-[3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18907877
2,6-dimethoxy-N-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18907876
2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide
CID 18912340
N-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907863
2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898534
2-[[3-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898552
N-[3-[1-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18900715
2-[[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784810

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide (CID 19299190) is N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is CCSc1nsc(NC(=O)C(C)Sc2cccc(NC(=O)c3c(OC)cccc3OC)c2)n1.
What is the InChIKey of N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
The InChIKey is QWUNMNKEFMFCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S3/c1-5-31-22-25-21(33-26-22)24-19(27)13(2)32-15-9-6-8-14(12-15)23-20(28)18-16(29-3)10-7-11-17(18)30-4/h6-13H,5H2,1-4H3,(H,23,28)(H,24,25,26,27).
What are the key properties of N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide?
N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide has a molecular weight of 504.66 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 19299190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).