N-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide

C26H33N5O4S2 — CID 5043050

IUPACN-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(C(CCSC)NC(=O)c3ccc(OC)cc3)n2CC)cc1
InChIInChI=1S/C26H33N5O4S2/c1-5-31-24(22(15-16-36-4)28-25(33)18-7-11-20(34-3)12-8-18)29-30-26(31)37-17-23(32)27-19-9-13-21(14-10-19)35-6-2/h7-14,22H,5-6,15-17H2,1-4H3,(H,27,32)(H,28,33)
InChIKeyYPVOUECSDJPPOH-UHFFFAOYSA-N
MW543.72 g/mol
LogP4.66
Rot. Bonds14

About N-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide

N-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide (PubChem CID 5043050) has the molecular formula C26H33N5O4S2 and a molecular weight of 543.72 g/mol. Its IUPAC name is N-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
PubChem CID5043050
Molecular FormulaC26H33N5O4S2
Molecular Weight543.72 g/mol
Exact Mass543.20
IUPAC NameN-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(C(CCSC)NC(=O)c3ccc(OC)cc3)n2CC)cc1
InChIInChI=1S/C26H33N5O4S2/c1-5-31-24(22(15-16-36-4)28-25(33)18-7-11-20(34-3)12-8-18)29-30-26(31)37-17-23(32)27-19-9-13-21(14-10-19)35-6-2/h7-14,22H,5-6,15-17H2,1-4H3,(H,27,32)(H,28,33)
InChIKeyYPVOUECSDJPPOH-UHFFFAOYSA-N
XLogP4.66
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.72
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
CID 4312983
N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
CID 124554169
N-[(1R)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
CID 124545318
N-[(1S)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
CID 124553814
N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
CID 124554658
N-[1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
CID 3393651
N-[(1S)-1-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
CID 124544917
N-[(1R)-1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 124525881
N-[1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 4684699
N-[(1R)-1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 124552034
N-[1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3466905
N-(4-ethoxyphenyl)-2-[4-ethyl-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4540865

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide (CID 5043050) is N-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide is CCOc1ccc(NC(=O)CSc2nnc(C(CCSC)NC(=O)c3ccc(OC)cc3)n2CC)cc1.
What is the InChIKey of N-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide?
The InChIKey is YPVOUECSDJPPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S2/c1-5-31-24(22(15-16-36-4)28-25(33)18-7-11-20(34-3)12-8-18)29-30-26(31)37-17-23(32)27-19-9-13-21(14-10-19)35-6-2/h7-14,22H,5-6,15-17H2,1-4H3,(H,27,32)(H,28,33).
What are the key properties of N-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide?
N-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide has a molecular weight of 543.72 g/mol, XLogP of 4.66, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide is sourced from PubChem (CID 5043050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).