3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-methylsulfanylpropyl)propanamide

C18H25ClN2O2S — CID 45244160

IUPAC3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-methylsulfanylpropyl)propanamide
SMILESCSCCCNC(=O)CCC1(Cc2ccc(Cl)cc2)CCC(=O)N1
InChIInChI=1S/C18H25ClN2O2S/c1-24-12-2-11-20-16(22)7-9-18(10-8-17(23)21-18)13-14-3-5-15(19)6-4-14/h3-6H,2,7-13H2,1H3,(H,20,22)(H,21,23)
InChIKeyJYFGVEYDNVRVNE-UHFFFAOYSA-N
MW368.93 g/mol
LogP3.18
Rot. Bonds9

About 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-methylsulfanylpropyl)propanamide

3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-methylsulfanylpropyl)propanamide (PubChem CID 45244160) has the molecular formula C18H25ClN2O2S and a molecular weight of 368.93 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-methylsulfanylpropyl)propanamide.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-methylsulfanylpropyl)propanamide
PubChem CID45244160
Molecular FormulaC18H25ClN2O2S
Molecular Weight368.93 g/mol
Exact Mass368.13
IUPAC Name3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-methylsulfanylpropyl)propanamide
SMILESCSCCCNC(=O)CCC1(Cc2ccc(Cl)cc2)CCC(=O)N1
InChIInChI=1S/C18H25ClN2O2S/c1-24-12-2-11-20-16(22)7-9-18(10-8-17(23)21-18)13-14-3-5-15(19)6-4-14/h3-6H,2,7-13H2,1H3,(H,20,22)(H,21,23)
InChIKeyJYFGVEYDNVRVNE-UHFFFAOYSA-N
XLogP3.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.93
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-methylsulfanylpropyl)propanamide?
The IUPAC name of 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-methylsulfanylpropyl)propanamide (CID 45244160) is 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-methylsulfanylpropyl)propanamide.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-methylsulfanylpropyl)propanamide?
The canonical SMILES for 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-methylsulfanylpropyl)propanamide is CSCCCNC(=O)CCC1(Cc2ccc(Cl)cc2)CCC(=O)N1.
What is the InChIKey of 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-methylsulfanylpropyl)propanamide?
The InChIKey is JYFGVEYDNVRVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O2S/c1-24-12-2-11-20-16(22)7-9-18(10-8-17(23)21-18)13-14-3-5-15(19)6-4-14/h3-6H,2,7-13H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-methylsulfanylpropyl)propanamide?
3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-methylsulfanylpropyl)propanamide has a molecular weight of 368.93 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(3-methylsulfanylpropyl)propanamide is sourced from PubChem (CID 45244160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).