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

C21H23BrN4O3S — CID 69075657

IUPAC5-bromo-N-[(3R)-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCc1cc(N2C[C@H](NC(=O)c3ccc(Br)s3)CC2=O)ccc1N1CCN(C)CC1=O
InChIInChI=1S/C21H23BrN4O3S/c1-13-9-15(3-4-16(13)25-8-7-24(2)12-20(25)28)26-11-14(10-19(26)27)23-21(29)17-5-6-18(22)30-17/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,23,29)/t14-/m1/s1
InChIKeyNYQAJTPYPKQESI-CQSZACIVSA-N
MW491.41 g/mol
LogP2.63
Rot. Bonds4

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

5-bromo-N-[(3R)-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 69075657) has the molecular formula C21H23BrN4O3S and a molecular weight of 491.41 g/mol. Its IUPAC name is 5-bromo-N-[(3R)-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(3R)-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID69075657
Molecular FormulaC21H23BrN4O3S
Molecular Weight491.41 g/mol
Exact Mass490.07
IUPAC Name5-bromo-N-[(3R)-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCc1cc(N2C[C@H](NC(=O)c3ccc(Br)s3)CC2=O)ccc1N1CCN(C)CC1=O
InChIInChI=1S/C21H23BrN4O3S/c1-13-9-15(3-4-16(13)25-8-7-24(2)12-20(25)28)26-11-14(10-19(26)27)23-21(29)17-5-6-18(22)30-17/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,23,29)/t14-/m1/s1
InChIKeyNYQAJTPYPKQESI-CQSZACIVSA-N
XLogP2.63
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713416
N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide
CID 58713494
5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713461
N-[1-[4-[3-(2-aminoethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide
CID 58713429
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-(4-hydroxypiperidine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-methylthiophene-2-carboxamide
CID 70894663
5-bromo-N-[4-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 11555256
N-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide
CID 7543031
5-bromo-N-[(4R)-4-methoxy-1-[3-methyl-4-(5-oxo-1,4-oxazepan-4-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 11511970
5-bromo-N-[(4R)-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxo-4-propylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 143254118
CID 89075726
CID 89075726

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3R)-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[(3R)-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide (CID 69075657) is 5-bromo-N-[(3R)-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(3R)-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(3R)-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide is Cc1cc(N2C[C@H](NC(=O)c3ccc(Br)s3)CC2=O)ccc1N1CCN(C)CC1=O.
What is the InChIKey of 5-bromo-N-[(3R)-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is NYQAJTPYPKQESI-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23BrN4O3S/c1-13-9-15(3-4-16(13)25-8-7-24(2)12-20(25)28)26-11-14(10-19(26)27)23-21(29)17-5-6-18(22)30-17/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,23,29)/t14-/m1/s1.
What are the key properties of 5-bromo-N-[(3R)-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide?
5-bromo-N-[(3R)-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 491.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3R)-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 69075657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).