N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-propan-2-ylsulfanylacetamide

C18H26N2O3S — CID 95730256

IUPACN-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-propan-2-ylsulfanylacetamide
SMILESCOc1ccc(CCN2C[C@@H](NC(=O)CSC(C)C)CC2=O)cc1
InChIInChI=1S/C18H26N2O3S/c1-13(2)24-12-17(21)19-15-10-18(22)20(11-15)9-8-14-4-6-16(23-3)7-5-14/h4-7,13,15H,8-12H2,1-3H3,(H,19,21)/t15-/m0/s1
InChIKeyMWHBVXAQBQNNKH-HNNXBMFYSA-N
MW350.48 g/mol
LogP2.10
Rot. Bonds8

About N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-propan-2-ylsulfanylacetamide

N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-propan-2-ylsulfanylacetamide (PubChem CID 95730256) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-propan-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-propan-2-ylsulfanylacetamide
PubChem CID95730256
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC NameN-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-propan-2-ylsulfanylacetamide
SMILESCOc1ccc(CCN2C[C@@H](NC(=O)CSC(C)C)CC2=O)cc1
InChIInChI=1S/C18H26N2O3S/c1-13(2)24-12-17(21)19-15-10-18(22)20(11-15)9-8-14-4-6-16(23-3)7-5-14/h4-7,13,15H,8-12H2,1-3H3,(H,19,21)/t15-/m0/s1
InChIKeyMWHBVXAQBQNNKH-HNNXBMFYSA-N
XLogP2.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-methylsulfanylacetamide
CID 26335253
N-[(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methoxybenzamide
CID 42345548
N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]furan-2-carboxamide
CID 42475396
N-[(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]oxane-4-carboxamide
CID 25282898
N-[1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 45246334
N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-3-methylthiophene-2-carboxamide
CID 25308070
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
1-(3-methoxyphenyl)-3-[(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]urea
CID 42516811
N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 42195544
2-(4-methoxyphenyl)-N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)acetamide
CID 110736682
4-(cyclohexylamino)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 45235933
(4S)-4-(cyclohexylamino)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 42210577

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-propan-2-ylsulfanylacetamide?
The IUPAC name of N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-propan-2-ylsulfanylacetamide (CID 95730256) is N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-propan-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-propan-2-ylsulfanylacetamide?
The canonical SMILES for N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-propan-2-ylsulfanylacetamide is COc1ccc(CCN2C[C@@H](NC(=O)CSC(C)C)CC2=O)cc1.
What is the InChIKey of N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-propan-2-ylsulfanylacetamide?
The InChIKey is MWHBVXAQBQNNKH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-13(2)24-12-17(21)19-15-10-18(22)20(11-15)9-8-14-4-6-16(23-3)7-5-14/h4-7,13,15H,8-12H2,1-3H3,(H,19,21)/t15-/m0/s1.
What are the key properties of N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-propan-2-ylsulfanylacetamide?
N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-propan-2-ylsulfanylacetamide has a molecular weight of 350.48 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]-2-propan-2-ylsulfanylacetamide is sourced from PubChem (CID 95730256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).