(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxamide

C24H29FN4O2S2 — CID 145147730

IUPAC(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxamide
SMILESCOc1ccc2ncc(F)c(CCCN3CCN(CCSc4cccs4)C[C@@H]3C(N)=O)c2c1
InChIInChI=1S/C24H29FN4O2S2/c1-31-17-6-7-21-19(14-17)18(20(25)15-27-21)4-2-8-29-10-9-28(16-22(29)24(26)30)11-13-33-23-5-3-12-32-23/h3,5-7,12,14-15,22H,2,4,8-11,13,16H2,1H3,(H2,26,30)/t22-/m1/s1
InChIKeyXCTXSIYQDRJNHM-JOCHJYFZSA-N
MW488.65 g/mol
LogP3.64
Rot. Bonds10

About (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxamide

(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxamide (PubChem CID 145147730) has the molecular formula C24H29FN4O2S2 and a molecular weight of 488.65 g/mol. Its IUPAC name is (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxamide
PubChem CID145147730
Molecular FormulaC24H29FN4O2S2
Molecular Weight488.65 g/mol
Exact Mass488.17
IUPAC Name(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxamide
SMILESCOc1ccc2ncc(F)c(CCCN3CCN(CCSc4cccs4)C[C@@H]3C(N)=O)c2c1
InChIInChI=1S/C24H29FN4O2S2/c1-31-17-6-7-21-19(14-17)18(20(25)15-27-21)4-2-8-29-10-9-28(16-22(29)24(26)30)11-13-33-23-5-3-12-32-23/h3,5-7,12,14-15,22H,2,4,8-11,13,16H2,1H3,(H2,26,30)/t22-/m1/s1
InChIKeyXCTXSIYQDRJNHM-JOCHJYFZSA-N
XLogP3.64
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxamide with MolForge

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Related Compounds

Nxl 101
CID 11591505
6-Methoxy-3-thiophen-3-yl-quinoline
CID 10083051
(2R)-1-[(Z)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid
CID 145147656
(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid
CID 145147712
(2R)-1-[(E)-3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-enyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid
CID 145147778
(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)prop-2-ynyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylic acid
CID 145147783
7-[[[1-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-1H-pyrido[2,3-b][1,4]thiazin-2-one;hydrochloride
CID 44527374
N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-(4-phenylpiperazin-1-yl)-2-thiophen-3-ylacetamide
CID 44535500
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-2-thiophen-2-ylacetamide
CID 44535649
N-[6-methoxy-2-[(E)-2-thiophen-2-ylethenyl]quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 162676699
3-[[(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carbonyl]amino]-3-oxopropanoic acid
CID 168293189
methyl (2S)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylate
CID 145147648

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxamide?
The IUPAC name of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxamide (CID 145147730) is (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxamide?
The canonical SMILES for (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxamide is COc1ccc2ncc(F)c(CCCN3CCN(CCSc4cccs4)C[C@@H]3C(N)=O)c2c1.
What is the InChIKey of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxamide?
The InChIKey is XCTXSIYQDRJNHM-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H29FN4O2S2/c1-31-17-6-7-21-19(14-17)18(20(25)15-27-21)4-2-8-29-10-9-28(16-22(29)24(26)30)11-13-33-23-5-3-12-32-23/h3,5-7,12,14-15,22H,2,4,8-11,13,16H2,1H3,(H2,26,30)/t22-/m1/s1.
What are the key properties of (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxamide?
(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxamide has a molecular weight of 488.65 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxamide is sourced from PubChem (CID 145147730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).