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

C19H26N4O2S3 — CID 18912826

IUPACN-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2nc(SCC)ns2)c1
InChIInChI=1S/C19H26N4O2S3/c1-4-7-11-16(24)20-13-9-8-10-14(12-13)27-15(5-2)17(25)21-18-22-19(23-28-18)26-6-3/h8-10,12,15H,4-7,11H2,1-3H3,(H,20,24)(H,21,22,23,25)
InChIKeyAUJSIYORXGSKAB-UHFFFAOYSA-N
MW438.64 g/mol
LogP5.29
Rot. Bonds11

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

N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide (PubChem CID 18912826) has the molecular formula C19H26N4O2S3 and a molecular weight of 438.64 g/mol. Its IUPAC name is N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide.

Molecular Properties

Compound NameN-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
PubChem CID18912826
Molecular FormulaC19H26N4O2S3
Molecular Weight438.64 g/mol
Exact Mass438.12
IUPAC NameN-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
SMILESCCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2nc(SCC)ns2)c1
InChIInChI=1S/C19H26N4O2S3/c1-4-7-11-16(24)20-13-9-8-10-14(12-13)27-15(5-2)17(25)21-18-22-19(23-28-18)26-6-3/h8-10,12,15H,4-7,11H2,1-3H3,(H,20,24)(H,21,22,23,25)
InChIKeyAUJSIYORXGSKAB-UHFFFAOYSA-N
XLogP5.29
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
CID 19318044
2-[[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898534
2-(3-acetamidophenyl)sulfanyl-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-2-phenylacetamide
CID 18912340
N-[(Z)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19320366
N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18899526
N-[(E)-1-[4-(dimethylamino)phenyl]-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319862
N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903104
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903134
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903101
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19319718
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903130
N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 19299190

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
The IUPAC name of N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide (CID 18912826) is N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide.
What is the SMILES notation for N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
The canonical SMILES for N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2nc(SCC)ns2)c1.
What is the InChIKey of N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
The InChIKey is AUJSIYORXGSKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S3/c1-4-7-11-16(24)20-13-9-8-10-14(12-13)27-15(5-2)17(25)21-18-22-19(23-28-18)26-6-3/h8-10,12,15H,4-7,11H2,1-3H3,(H,20,24)(H,21,22,23,25).
What are the key properties of N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide?
N-[3-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide has a molecular weight of 438.64 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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-oxobutan-2-yl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 18912826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).