2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide

C25H29N3O3S — CID 4069976

IUPAC2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
SMILESCCOc1ccc(Sc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIInChI=1S/C25H29N3O3S/c1-2-31-19-8-10-20(11-9-19)32-24-18-22(21-6-3-4-7-23(21)27-24)25(29)26-12-5-13-28-14-16-30-17-15-28/h3-4,6-11,18H,2,5,12-17H2,1H3,(H,26,29)
InChIKeyCMRACTYOSXZASA-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.24
Rot. Bonds9

About 2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide

2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide (PubChem CID 4069976) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
PubChem CID4069976
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
SMILESCCOc1ccc(Sc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIInChI=1S/C25H29N3O3S/c1-2-31-19-8-10-20(11-9-19)32-24-18-22(21-6-3-4-7-23(21)27-24)25(29)26-12-5-13-28-14-16-30-17-15-28/h3-4,6-11,18H,2,5,12-17H2,1H3,(H,26,29)
InChIKeyCMRACTYOSXZASA-UHFFFAOYSA-N
XLogP4.24
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide
CID 4255716
2-(3-chlorophenyl)sulfanyl-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
CID 4576754
2-(4-methoxyanilino)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 24793582
2-(2-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 2965752
N-butyl-2-(4-ethylphenyl)sulfanylquinoline-4-carboxamide
CID 5123222
2-chloro-N-(2-morpholin-4-ylethyl)quinoline-4-carboxamide
CID 117094318
2-(5-bromothiophen-2-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 22422673
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 4182269
2-(4-ethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)quinoline-4-carboxamide
CID 5095371
2-(4-ethylphenyl)sulfanyl-N-(2-methoxyethyl)quinoline-4-carboxamide
CID 5123542
N'-[(4-ethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 125145042

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide (CID 4069976) is 2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide is CCOc1ccc(Sc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide?
The InChIKey is CMRACTYOSXZASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-2-31-19-8-10-20(11-9-19)32-24-18-22(21-6-3-4-7-23(21)27-24)25(29)26-12-5-13-28-14-16-30-17-15-28/h3-4,6-11,18H,2,5,12-17H2,1H3,(H,26,29).
What are the key properties of 2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide?
2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide is sourced from PubChem (CID 4069976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).