1-(4-methylphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

C21H25N3O5S2 — CID 46384839

IUPAC1-(4-methylphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2=O)cc1
InChIInChI=1S/C21H25N3O5S2/c1-15-2-4-17(5-3-15)24-14-16(12-19(24)25)21(26)22-13-18-6-7-20(30-18)31(27,28)23-8-10-29-11-9-23/h2-7,16H,8-14H2,1H3,(H,22,26)
InChIKeyJYXABYIWRMQEAP-UHFFFAOYSA-N
MW463.58 g/mol
LogP1.75
Rot. Bonds6

About 1-(4-methylphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

1-(4-methylphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 46384839) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID46384839
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC Name1-(4-methylphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2=O)cc1
InChIInChI=1S/C21H25N3O5S2/c1-15-2-4-17(5-3-15)24-14-16(12-19(24)25)21(26)22-13-18-6-7-20(30-18)31(27,28)23-8-10-29-11-9-23/h2-7,16H,8-14H2,1H3,(H,22,26)
InChIKeyJYXABYIWRMQEAP-UHFFFAOYSA-N
XLogP1.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 95086824
(3S)-N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 95086825
1-(3,4-dimethylphenyl)-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 53112344
(3S)-1-(3-chlorophenyl)-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 95086819
(3R)-1-(4-methylphenyl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 8941004
(3S)-1-(4-methylphenyl)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 8941012
(3S)-N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 97070411
(3R)-N-(5-methyl-1,3-thiazol-2-yl)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51720837
N-(3-methylphenyl)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17321883
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55609929
(3R)-1-(3-chlorophenyl)-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 95086836
(3S)-1-(4-methylphenyl)-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9103777

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 46384839) is 1-(4-methylphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JYXABYIWRMQEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-15-2-4-17(5-3-15)24-14-16(12-19(24)25)21(26)22-13-18-6-7-20(30-18)31(27,28)23-8-10-29-11-9-23/h2-7,16H,8-14H2,1H3,(H,22,26).
What are the key properties of 1-(4-methylphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide?
1-(4-methylphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46384839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).