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

C28H31N5O3S2 — CID 4312983

IUPACN-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
SMILESCCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1C(CCSC)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H31N5O3S2/c1-4-33-26(24(15-16-37-3)30-27(35)20-10-13-23(36-2)14-11-20)31-32-28(33)38-18-25(34)29-22-12-9-19-7-5-6-8-21(19)17-22/h5-14,17,24H,4,15-16,18H2,1-3H3,(H,29,34)(H,30,35)
InChIKeyAZEOXHCSHOELIW-UHFFFAOYSA-N
MW549.72 g/mol
LogP5.41
Rot. Bonds12

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

N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide (PubChem CID 4312983) has the molecular formula C28H31N5O3S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
PubChem CID4312983
Molecular FormulaC28H31N5O3S2
Molecular Weight549.72 g/mol
Exact Mass549.19
IUPAC NameN-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
SMILESCCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1C(CCSC)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H31N5O3S2/c1-4-33-26(24(15-16-37-3)30-27(35)20-10-13-23(36-2)14-11-20)31-32-28(33)38-18-25(34)29-22-12-9-19-7-5-6-8-21(19)17-22/h5-14,17,24H,4,15-16,18H2,1-3H3,(H,29,34)(H,30,35)
InChIKeyAZEOXHCSHOELIW-UHFFFAOYSA-N
XLogP5.41
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[1-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
CID 5043050
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-[(1S)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 124548134
N-[1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3466905
N-[(1S)-1-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 124548106

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide?
The IUPAC name of N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide (CID 4312983) is N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide is CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1C(CCSC)NC(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide?
The InChIKey is AZEOXHCSHOELIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S2/c1-4-33-26(24(15-16-37-3)30-27(35)20-10-13-23(36-2)14-11-20)31-32-28(33)38-18-25(34)29-22-12-9-19-7-5-6-8-21(19)17-22/h5-14,17,24H,4,15-16,18H2,1-3H3,(H,29,34)(H,30,35).
What are the key properties of N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide?
N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide has a molecular weight of 549.72 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide is sourced from PubChem (CID 4312983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).