5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide

C22H24BrN3O4S — CID 58713416

IUPAC5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCc1cc(N2CC(NC(=O)c3ccc(Br)s3)CC2=O)ccc1C(=O)N1CCOC(C)C1
InChIInChI=1S/C22H24BrN3O4S/c1-13-9-16(3-4-17(13)22(29)25-7-8-30-14(2)11-25)26-12-15(10-20(26)27)24-21(28)18-5-6-19(23)31-18/h3-6,9,14-15H,7-8,10-12H2,1-2H3,(H,24,28)
InChIKeyGLELJCPFPFTMMG-UHFFFAOYSA-N
MW506.42 g/mol
LogP3.22
Rot. Bonds4

About 5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide

5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 58713416) has the molecular formula C22H24BrN3O4S and a molecular weight of 506.42 g/mol. Its IUPAC name is 5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID58713416
Molecular FormulaC22H24BrN3O4S
Molecular Weight506.42 g/mol
Exact Mass505.07
IUPAC Name5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCc1cc(N2CC(NC(=O)c3ccc(Br)s3)CC2=O)ccc1C(=O)N1CCOC(C)C1
InChIInChI=1S/C22H24BrN3O4S/c1-13-9-16(3-4-17(13)22(29)25-7-8-30-14(2)11-25)26-12-15(10-20(26)27)24-21(28)18-5-6-19(23)31-18/h3-6,9,14-15H,7-8,10-12H2,1-2H3,(H,24,28)
InChIKeyGLELJCPFPFTMMG-UHFFFAOYSA-N
XLogP3.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-[3-(2-aminoethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide
CID 58713429
CID 89075726
CID 89075726
5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713447
N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide
CID 58713494
N-[1-[4-(4-hydroxypiperidine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-methylthiophene-2-carboxamide
CID 70894663
5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713461
5-bromo-N-[(3R)-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 69075657
(5-bromothiophen-2-yl) N-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 67525696
5-bromo-N-[5-methylidene-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 143254163
CID 89075743
CID 89075743
5-bromo-N-[(3R)-5-oxo-1-[5-(3-oxomorpholin-4-yl)-2-pyridinyl]pyrrolidin-3-yl]thiophene-2-carboxamide
CID 11568908
(5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 67526530

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide (CID 58713416) is 5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide is Cc1cc(N2CC(NC(=O)c3ccc(Br)s3)CC2=O)ccc1C(=O)N1CCOC(C)C1.
What is the InChIKey of 5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is GLELJCPFPFTMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O4S/c1-13-9-16(3-4-17(13)22(29)25-7-8-30-14(2)11-25)26-12-15(10-20(26)27)24-21(28)18-5-6-19(23)31-18/h3-6,9,14-15H,7-8,10-12H2,1-2H3,(H,24,28).
What are the key properties of 5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 506.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58713416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).