(4-methylsulfonylpiperazin-1-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone

C19H19N3O3S2 — CID 1261934

IUPAC(4-methylsulfonylpiperazin-1-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1
InChIInChI=1S/C19H19N3O3S2/c1-27(24,25)22-10-8-21(9-11-22)19(23)15-13-17(18-7-4-12-26-18)20-16-6-3-2-5-14(15)16/h2-7,12-13H,8-11H2,1H3
InChIKeyKLMNDDFXBRKMPP-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.68
Rot. Bonds3

About (4-methylsulfonylpiperazin-1-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone

(4-methylsulfonylpiperazin-1-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone (PubChem CID 1261934) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (4-methylsulfonylpiperazin-1-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone.

Molecular Properties

Compound Name(4-methylsulfonylpiperazin-1-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone
PubChem CID1261934
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name(4-methylsulfonylpiperazin-1-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1
InChIInChI=1S/C19H19N3O3S2/c1-27(24,25)22-10-8-21(9-11-22)19(23)15-13-17(18-7-4-12-26-18)20-16-6-3-2-5-14(15)16/h2-7,12-13H,8-11H2,1H3
InChIKeyKLMNDDFXBRKMPP-UHFFFAOYSA-N
XLogP2.68
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-6-fluoro-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
CID 71767252
N-(3-methylbutyl)-2-thien-2-ylquinoline-4-carboxamide
CID 4227699
N-[2-(diethylamino)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 2052939
N-[4-(quinolin-2-yl)phenyl]-1-(thiophene-2-sulfonyl)piperidine-4-carboxamide
CID 25188506
N-(1,1-dioxothiolan-3-yl)-2-phenylquinoline-4-carboxamide
CID 4589156
3-(methylsulfinyl)-N-((S)-1-phenylpropyl)-2-(thiophen-3-yl)quinoline-4-carboxamide
CID 53318420
3-(methylsulfinyl)-N-((S)-1-phenylpropyl)-2-(thiophen-2-yl)quinoline-4-carboxamide
CID 53323748
3-methyl-2-(4-methylphenyl)-N-(thiophen-2-ylmethyl)quinoline-4-carboxamide
CID 1011328
N-[4-(acetylsulfamoyl)phenyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 1222926
N-(4-sulfamoylphenyl)-2-(thiophen-2-yl)quinoline-4-carboxamide
CID 3368053
N-{3-[butyl(methyl)amino]propyl}-2-thien-2-ylquinoline-4-carboxamide
CID 22422668
N-[3-(dimethylamino)propyl]-2-(thiophen-2-yl)quinoline-4-carboxamide
CID 2090061

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylpiperazin-1-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone?
The IUPAC name of (4-methylsulfonylpiperazin-1-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone (CID 1261934) is (4-methylsulfonylpiperazin-1-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone.
What is the SMILES notation for (4-methylsulfonylpiperazin-1-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone?
The canonical SMILES for (4-methylsulfonylpiperazin-1-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc23)CC1.
What is the InChIKey of (4-methylsulfonylpiperazin-1-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone?
The InChIKey is KLMNDDFXBRKMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-27(24,25)22-10-8-21(9-11-22)19(23)15-13-17(18-7-4-12-26-18)20-16-6-3-2-5-14(15)16/h2-7,12-13H,8-11H2,1H3.
What are the key properties of (4-methylsulfonylpiperazin-1-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone?
(4-methylsulfonylpiperazin-1-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone has a molecular weight of 401.51 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperazin-1-yl)-(2-thiophen-2-ylquinolin-4-yl)methanone is sourced from PubChem (CID 1261934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).