2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide

C23H24ClN3OS — CID 4255716

IUPAC2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide
SMILESO=C(NCCCN1CCCC1)c1cc(Sc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C23H24ClN3OS/c24-17-8-10-18(11-9-17)29-22-16-20(19-6-1-2-7-21(19)26-22)23(28)25-12-5-15-27-13-3-4-14-27/h1-2,6-11,16H,3-5,12-15H2,(H,25,28)
InChIKeyKUXLJYOGRVKUPU-UHFFFAOYSA-N
MW425.99 g/mol
LogP5.26
Rot. Bonds7

About 2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide

2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide (PubChem CID 4255716) has the molecular formula C23H24ClN3OS and a molecular weight of 425.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide
PubChem CID4255716
Molecular FormulaC23H24ClN3OS
Molecular Weight425.99 g/mol
Exact Mass425.13
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide
SMILESO=C(NCCCN1CCCC1)c1cc(Sc2ccc(Cl)cc2)nc2ccccc12
InChIInChI=1S/C23H24ClN3OS/c24-17-8-10-18(11-9-17)29-22-16-20(19-6-1-2-7-21(19)26-22)23(28)25-12-5-15-27-13-3-4-14-27/h1-2,6-11,16H,3-5,12-15H2,(H,25,28)
InChIKeyKUXLJYOGRVKUPU-UHFFFAOYSA-N
XLogP5.26
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.99
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 4053168
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 4182269
2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 4069976
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)quinoline-4-carboxamide
CID 4182262
2-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
CID 4576754
N-[3-[bis(2-methylpropyl)amino]propyl]-2-(4-chlorophenyl)sulfanylquinoline-4-carboxamide
CID 4077347
2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]quinoline-4-carboxamide
CID 4182268
N-[2-(4-chlorophenyl)ethyl]-2-(4-methylphenyl)sulfanylquinoline-4-carboxamide
CID 4176110
N-(3-piperidin-1-ylpropyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 4077298
N-butyl-2-(3-chlorophenyl)sulfanylquinoline-4-carboxamide
CID 4053177
N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 5123222
4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide
CID 139188850

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide (CID 4255716) is 2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide is O=C(NCCCN1CCCC1)c1cc(Sc2ccc(Cl)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide?
The InChIKey is KUXLJYOGRVKUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3OS/c24-17-8-10-18(11-9-17)29-22-16-20(19-6-1-2-7-21(19)26-22)23(28)25-12-5-15-27-13-3-4-14-27/h1-2,6-11,16H,3-5,12-15H2,(H,25,28).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide?
2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide has a molecular weight of 425.99 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide is sourced from PubChem (CID 4255716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).