4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide

C26H31N5OS — CID 46251263

IUPAC4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide
SMILESCOc1ccccc1N1CCN(C(=S)Nc2ccc3nc(N4CCCC4)cc(C)c3c2)CC1
InChIInChI=1S/C26H31N5OS/c1-19-17-25(30-11-5-6-12-30)28-22-10-9-20(18-21(19)22)27-26(33)31-15-13-29(14-16-31)23-7-3-4-8-24(23)32-2/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3,(H,27,33)
InChIKeySGKPPXOTRBSKKG-UHFFFAOYSA-N
MW461.64 g/mol
LogP4.67
Rot. Bonds4

About 4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide

4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide (PubChem CID 46251263) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide
PubChem CID46251263
Molecular FormulaC26H31N5OS
Molecular Weight461.64 g/mol
Exact Mass461.22
IUPAC Name4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide
SMILESCOc1ccccc1N1CCN(C(=S)Nc2ccc3nc(N4CCCC4)cc(C)c3c2)CC1
InChIInChI=1S/C26H31N5OS/c1-19-17-25(30-11-5-6-12-30)28-22-10-9-20(18-21(19)22)27-26(33)31-15-13-29(14-16-31)23-7-3-4-8-24(23)32-2/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3,(H,27,33)
InChIKeySGKPPXOTRBSKKG-UHFFFAOYSA-N
XLogP4.67
TPSA43.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-4-oxobutanamide
CID 22426962
N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 55427013
3-(2,3-dimethoxyphenyl)-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)prop-2-enamide
CID 3490612
4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide
CID 46247979
4-(2-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 797346
1-(2-methoxyethyl)-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 12005440
6-[(3,4-dimethylphenyl)sulfonylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46298202
2,4-dimethoxy-N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)benzamide
CID 4648744
2-methoxy-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]benzamide
CID 15987836
6-(benzenesulfonamido)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146056904
1-[(4-ethylphenyl)methyl]-3-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)thiourea
CID 6621736
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-methyl-2-piperidin-1-ylquinolin-6-yl)butanediamide
CID 22427695

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide (CID 46251263) is 4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide is COc1ccccc1N1CCN(C(=S)Nc2ccc3nc(N4CCCC4)cc(C)c3c2)CC1.
What is the InChIKey of 4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide?
The InChIKey is SGKPPXOTRBSKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-19-17-25(30-11-5-6-12-30)28-22-10-9-20(18-21(19)22)27-26(33)31-15-13-29(14-16-31)23-7-3-4-8-24(23)32-2/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3,(H,27,33).
What are the key properties of 4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide?
4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide has a molecular weight of 461.64 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-N-(4-methyl-2-pyrrolidin-1-ylquinolin-6-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 46251263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).