(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

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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).