N-[2-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide

C22H22ClN5O4S — CID 135969690

IUPACN-[2-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2OC)[nH]c1=O
InChIInChI=1S/C22H22ClN5O4S/c1-4-18(29)24-15-7-5-12(2)9-14(15)20-21(31)26-22(28-27-20)33-11-19(30)25-16-10-13(23)6-8-17(16)32-3/h5-10H,4,11H2,1-3H3,(H,24,29)(H,25,30)(H,26,28,31)
InChIKeyCTFPFCWVJMOQIB-UHFFFAOYSA-N
MW487.97 g/mol
LogP3.88
Rot. Bonds8

About N-[2-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide

N-[2-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide (PubChem CID 135969690) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is N-[2-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[2-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide
PubChem CID135969690
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC NameN-[2-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2OC)[nH]c1=O
InChIInChI=1S/C22H22ClN5O4S/c1-4-18(29)24-15-7-5-12(2)9-14(15)20-21(31)26-22(28-27-20)33-11-19(30)25-16-10-13(23)6-8-17(16)32-3/h5-10H,4,11H2,1-3H3,(H,24,29)(H,25,30)(H,26,28,31)
InChIKeyCTFPFCWVJMOQIB-UHFFFAOYSA-N
XLogP3.88
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide
CID 135969686
N-[2-[3-[2-(4-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide
CID 135969885
N-(5-chloro-2-methoxyphenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135760301
N-(2-methoxy-4-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996870
N-(5-chloro-2-methoxyphenyl)-2-[(4-ethyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135541612
2-[[6-(2-acetamido-5-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3,5-difluorophenyl)acetamide
CID 135969866
N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135452696
N-[4-methyl-2-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide
CID 135969698
N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 136683854
2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135690528
N-[2-[3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]propanamide
CID 135969857
(2S)-2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)butanamide
CID 136919212

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide?
The IUPAC name of N-[2-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide (CID 135969690) is N-[2-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide.
What is the SMILES notation for N-[2-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide?
The canonical SMILES for N-[2-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide is CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2OC)[nH]c1=O.
What is the InChIKey of N-[2-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide?
The InChIKey is CTFPFCWVJMOQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c1-4-18(29)24-15-7-5-12(2)9-14(15)20-21(31)26-22(28-27-20)33-11-19(30)25-16-10-13(23)6-8-17(16)32-3/h5-10H,4,11H2,1-3H3,(H,24,29)(H,25,30)(H,26,28,31).
What are the key properties of N-[2-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide?
N-[2-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide has a molecular weight of 487.97 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]-4-methylphenyl]propanamide is sourced from PubChem (CID 135969690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).