1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide

C17H21N5O3S — CID 86286425

IUPAC1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccccc1N1CC(C(=O)NCCSc2nncn2C)CC1=O
InChIInChI=1S/C17H21N5O3S/c1-21-11-19-20-17(21)26-8-7-18-16(24)12-9-15(23)22(10-12)13-5-3-4-6-14(13)25-2/h3-6,11-12H,7-10H2,1-2H3,(H,18,24)
InChIKeyHZZLRXITPCVHQW-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.09
Rot. Bonds7

About 1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide

1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 86286425) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID86286425
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccccc1N1CC(C(=O)NCCSc2nncn2C)CC1=O
InChIInChI=1S/C17H21N5O3S/c1-21-11-19-20-17(21)26-8-7-18-16(24)12-9-15(23)22(10-12)13-5-3-4-6-14(13)25-2/h3-6,11-12H,7-10H2,1-2H3,(H,18,24)
InChIKeyHZZLRXITPCVHQW-UHFFFAOYSA-N
XLogP1.09
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 99986180
(3R)-1-ethyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97151656
N-[2-(4-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24624710
(3R)-1-(2-methoxyphenyl)-N-[2-(3-methylbut-2-enoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97161779
N-[2-(4-aminophenyl)ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119549566
(3S)-1-(2-methoxyphenyl)-5-oxo-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 7483668
N-(3,4-dimethoxyphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51159017
(3R)-N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29127931
(3S)-N-[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]ethyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29139321
1-(2-methoxyphenyl)-5-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 24624650
(3S)-N-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40866804
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 86286425) is 1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide is COc1ccccc1N1CC(C(=O)NCCSc2nncn2C)CC1=O.
What is the InChIKey of 1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HZZLRXITPCVHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-21-11-19-20-17(21)26-8-7-18-16(24)12-9-15(23)22(10-12)13-5-3-4-6-14(13)25-2/h3-6,11-12H,7-10H2,1-2H3,(H,18,24).
What are the key properties of 1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide?
1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 86286425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).