1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide

C22H24N2O2S — CID 16545665

IUPAC1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
SMILESCSc1cccc(N2CC(C(=O)Nc3cccc4c3CCCC4)CC2=O)c1
InChIInChI=1S/C22H24N2O2S/c1-27-18-9-5-8-17(13-18)24-14-16(12-21(24)25)22(26)23-20-11-4-7-15-6-2-3-10-19(15)20/h4-5,7-9,11,13,16H,2-3,6,10,12,14H2,1H3,(H,23,26)
InChIKeyMAOVQARWLBVUFW-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.28
Rot. Bonds4

About 1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide

1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide (PubChem CID 16545665) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
PubChem CID16545665
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
SMILESCSc1cccc(N2CC(C(=O)Nc3cccc4c3CCCC4)CC2=O)c1
InChIInChI=1S/C22H24N2O2S/c1-27-18-9-5-8-17(13-18)24-14-16(12-21(24)25)22(26)23-20-11-4-7-15-6-2-3-10-19(15)20/h4-5,7-9,11,13,16H,2-3,6,10,12,14H2,1H3,(H,23,26)
InChIKeyMAOVQARWLBVUFW-UHFFFAOYSA-N
XLogP4.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(3-methoxyphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
CID 39983041
(3S)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502343
(3R)-N-(5-chloro-2-methylphenyl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8502342
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
CID 46538960
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120883185
(3R)-1-(3-acetamidophenyl)-N-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92727068
(3R)-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41169772
(3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2433248
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 16549286
1-(3-methylphenyl)-N-(2-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6491186
(3R)-N-[(1R,2R)-2-methylcyclohexyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51672365
N-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17433547

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide (CID 16545665) is 1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide is CSc1cccc(N2CC(C(=O)Nc3cccc4c3CCCC4)CC2=O)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide?
The InChIKey is MAOVQARWLBVUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-27-18-9-5-8-17(13-18)24-14-16(12-21(24)25)22(26)23-20-11-4-7-15-6-2-3-10-19(15)20/h4-5,7-9,11,13,16H,2-3,6,10,12,14H2,1H3,(H,23,26).
What are the key properties of 1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide?
1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide has a molecular weight of 380.51 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 16545665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).