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

C24H29BrN4O3S — CID 58713429

IUPACN-[1-[4-[3-(2-aminoethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide
SMILESCc1cc(N2CC(NC(=O)c3ccc(Br)s3)CC2=O)ccc1C(=O)N1CCCC(CCN)C1
InChIInChI=1S/C24H29BrN4O3S/c1-15-11-18(4-5-19(15)24(32)28-10-2-3-16(13-28)8-9-26)29-14-17(12-22(29)30)27-23(31)20-6-7-21(25)33-20/h4-7,11,16-17H,2-3,8-10,12-14,26H2,1H3,(H,27,31)
InChIKeyLWYXYZXAWAGQEH-UHFFFAOYSA-N
MW533.49 g/mol
LogP3.56
Rot. Bonds6

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

N-[1-[4-[3-(2-aminoethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide (PubChem CID 58713429) has the molecular formula C24H29BrN4O3S and a molecular weight of 533.49 g/mol. Its IUPAC name is N-[1-[4-[3-(2-aminoethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[3-(2-aminoethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide
PubChem CID58713429
Molecular FormulaC24H29BrN4O3S
Molecular Weight533.49 g/mol
Exact Mass532.11
IUPAC NameN-[1-[4-[3-(2-aminoethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide
SMILESCc1cc(N2CC(NC(=O)c3ccc(Br)s3)CC2=O)ccc1C(=O)N1CCCC(CCN)C1
InChIInChI=1S/C24H29BrN4O3S/c1-15-11-18(4-5-19(15)24(32)28-10-2-3-16(13-28)8-9-26)29-14-17(12-22(29)30)27-23(31)20-6-7-21(25)33-20/h4-7,11,16-17H,2-3,8-10,12-14,26H2,1H3,(H,27,31)
InChIKeyLWYXYZXAWAGQEH-UHFFFAOYSA-N
XLogP3.56
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713447
5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713416
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
CID 89075743
CID 89075743
CID 89075726
CID 89075726
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-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 67526530
[3-(2-aminoethyl)piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 63767469
[3-(2-aminoethyl)piperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
CID 114021489
(5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 67527098

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-(2-aminoethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide?
The IUPAC name of N-[1-[4-[3-(2-aminoethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide (CID 58713429) is N-[1-[4-[3-(2-aminoethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[4-[3-(2-aminoethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide?
The canonical SMILES for N-[1-[4-[3-(2-aminoethyl)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)N1CCCC(CCN)C1.
What is the InChIKey of N-[1-[4-[3-(2-aminoethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide?
The InChIKey is LWYXYZXAWAGQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O3S/c1-15-11-18(4-5-19(15)24(32)28-10-2-3-16(13-28)8-9-26)29-14-17(12-22(29)30)27-23(31)20-6-7-21(25)33-20/h4-7,11,16-17H,2-3,8-10,12-14,26H2,1H3,(H,27,31).
What are the key properties of N-[1-[4-[3-(2-aminoethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide?
N-[1-[4-[3-(2-aminoethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide has a molecular weight of 533.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[3-(2-aminoethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide is sourced from PubChem (CID 58713429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).