N-(4-ethoxyphenyl)-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H26N6O3S — CID 16567243

IUPACN-(4-ethoxyphenyl)-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2nnc(CN3CCCC3=O)n2-c2ccccn2)cc1
InChIInChI=1S/C23H26N6O3S/c1-3-32-18-11-9-17(10-12-18)25-22(31)16(2)33-23-27-26-20(15-28-14-6-8-21(28)30)29(23)19-7-4-5-13-24-19/h4-5,7,9-13,16H,3,6,8,14-15H2,1-2H3,(H,25,31)
InChIKeyPRLINZUJUSXAJD-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.30
Rot. Bonds9

About N-(4-ethoxyphenyl)-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(4-ethoxyphenyl)-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 16567243) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID16567243
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC NameN-(4-ethoxyphenyl)-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2nnc(CN3CCCC3=O)n2-c2ccccn2)cc1
InChIInChI=1S/C23H26N6O3S/c1-3-32-18-11-9-17(10-12-18)25-22(31)16(2)33-23-27-26-20(15-28-14-6-8-21(28)30)29(23)19-7-4-5-13-24-19/h4-5,7,9-13,16H,3,6,8,14-15H2,1-2H3,(H,25,31)
InChIKeyPRLINZUJUSXAJD-UHFFFAOYSA-N
XLogP3.30
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1313893
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25472454
(2S)-N-(4-ethoxyphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939105
1-[[5-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
CID 24667677
(2R)-N-(4-ethoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 9446065
2-[(1S)-1-[[5-[(2-oxoazepan-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136754972
2-[[4-(3-acetamidophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 46593897
(2S)-N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977759
N-(4-ethoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235462
(2S)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)propanamide
CID 41189869
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 21000012
(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 1136417

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 16567243) is N-(4-ethoxyphenyl)-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCOc1ccc(NC(=O)C(C)Sc2nnc(CN3CCCC3=O)n2-c2ccccn2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is PRLINZUJUSXAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-3-32-18-11-9-17(10-12-18)25-22(31)16(2)33-23-27-26-20(15-28-14-6-8-21(28)30)29(23)19-7-4-5-13-24-19/h4-5,7,9-13,16H,3,6,8,14-15H2,1-2H3,(H,25,31).
What are the key properties of N-(4-ethoxyphenyl)-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(4-ethoxyphenyl)-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 466.57 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[[5-[(2-oxopyrrolidin-1-yl)methyl]-4-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 16567243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).