N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide

C23H27BrN4O3S — CID 58713494

IUPACN-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide
SMILESCc1cc(N2CC(NC(=O)c3ccc(Br)s3)CC2=O)ccc1C(=O)N1CCCCC1CN
InChIInChI=1S/C23H27BrN4O3S/c1-14-10-16(5-6-18(14)23(31)27-9-3-2-4-17(27)12-25)28-13-15(11-21(28)29)26-22(30)19-7-8-20(24)32-19/h5-8,10,15,17H,2-4,9,11-13,25H2,1H3,(H,26,30)
InChIKeyJKRMLWVDYZYVAT-UHFFFAOYSA-N
MW519.47 g/mol
LogP3.31
Rot. Bonds5

About N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide

N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide (PubChem CID 58713494) has the molecular formula C23H27BrN4O3S and a molecular weight of 519.47 g/mol. Its IUPAC name is N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide
PubChem CID58713494
Molecular FormulaC23H27BrN4O3S
Molecular Weight519.47 g/mol
Exact Mass518.10
IUPAC NameN-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide
SMILESCc1cc(N2CC(NC(=O)c3ccc(Br)s3)CC2=O)ccc1C(=O)N1CCCCC1CN
InChIInChI=1S/C23H27BrN4O3S/c1-14-10-16(5-6-18(14)23(31)27-9-3-2-4-17(27)12-25)28-13-15(11-21(28)29)26-22(30)19-7-8-20(24)32-19/h5-8,10,15,17H,2-4,9,11-13,25H2,1H3,(H,26,30)
InChIKeyJKRMLWVDYZYVAT-UHFFFAOYSA-N
XLogP3.31
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 89075743
CID 89075743
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-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713416
(5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 67527098
5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713447
(5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 67526530
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
N-[1-[4-(4-hydroxypiperidine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-methylthiophene-2-carboxamide
CID 70894663
5-bromo-N-[1-[4-[2-[[ethyl(methyl)amino]methyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-2,3-dihydrothiophene-2-carboxamide
CID 70888449
CID 89075726
CID 89075726
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 43969537

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide?
The IUPAC name of N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide (CID 58713494) is N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide?
The canonical SMILES for N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide is Cc1cc(N2CC(NC(=O)c3ccc(Br)s3)CC2=O)ccc1C(=O)N1CCCCC1CN.
What is the InChIKey of N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide?
The InChIKey is JKRMLWVDYZYVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O3S/c1-14-10-16(5-6-18(14)23(31)27-9-3-2-4-17(27)12-25)28-13-15(11-21(28)29)26-22(30)19-7-8-20(24)32-19/h5-8,10,15,17H,2-4,9,11-13,25H2,1H3,(H,26,30).
What are the key properties of N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide?
N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide has a molecular weight of 519.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide is sourced from PubChem (CID 58713494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).