1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide

C28H34N4O5S — CID 17081878

IUPAC1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(N2CC(C(=O)N3CCC(C(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)CC2=O)cc1
InChIInChI=1S/C28H34N4O5S/c1-20-4-8-24(9-5-20)32-19-22(18-26(32)33)28(35)30-16-12-21(13-17-30)27(34)29-23-6-10-25(11-7-23)38(36,37)31-14-2-3-15-31/h4-11,21-22H,2-3,12-19H2,1H3,(H,29,34)
InChIKeyRIYZPMBCYOFRNN-UHFFFAOYSA-N
MW538.67 g/mol
LogP3.01
Rot. Bonds6

About 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide

1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide (PubChem CID 17081878) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
PubChem CID17081878
Molecular FormulaC28H34N4O5S
Molecular Weight538.67 g/mol
Exact Mass538.22
IUPAC Name1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(N2CC(C(=O)N3CCC(C(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)CC2=O)cc1
InChIInChI=1S/C28H34N4O5S/c1-20-4-8-24(9-5-20)32-19-22(18-26(32)33)28(35)30-16-12-21(13-17-30)27(34)29-23-6-10-25(11-7-23)38(36,37)31-14-2-3-15-31/h4-11,21-22H,2-3,12-19H2,1H3,(H,29,34)
InChIKeyRIYZPMBCYOFRNN-UHFFFAOYSA-N
XLogP3.01
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]piperidine-4-carboxamide
CID 17081884
1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 40964120
N-(4-acetamidophenyl)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 40964122
N-[4-(diethylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 17081891
N-[4-(tert-butylsulfamoyl)phenyl]-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 17081880
N-(4-bromophenyl)-1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 40964099
1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 17081842
(3R)-N-(4-hydroxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51720680
1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[4-(2-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 17081888
N-(4-ethoxyphenyl)-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497518
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 40964173
(3R)-1-(4-methoxyphenyl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 40963809

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide (CID 17081878) is 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide is Cc1ccc(N2CC(C(=O)N3CCC(C(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)CC2=O)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
The InChIKey is RIYZPMBCYOFRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-20-4-8-24(9-5-20)32-19-22(18-26(32)33)28(35)30-16-12-21(13-17-30)27(34)29-23-6-10-25(11-7-23)38(36,37)31-14-2-3-15-31/h4-11,21-22H,2-3,12-19H2,1H3,(H,29,34).
What are the key properties of 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide has a molecular weight of 538.67 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 17081878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).