2-(4-fluorophenyl)sulfanyl-N-[3-(4-methylpiperidin-1-yl)propyl]quinoline-4-carboxamide

C25H28FN3OS — CID 15999736

IUPAC2-(4-fluorophenyl)sulfanyl-N-[3-(4-methylpiperidin-1-yl)propyl]quinoline-4-carboxamide
SMILESCC1CCN(CCCNC(=O)c2cc(Sc3ccc(F)cc3)nc3ccccc23)CC1
InChIInChI=1S/C25H28FN3OS/c1-18-11-15-29(16-12-18)14-4-13-27-25(30)22-17-24(28-23-6-3-2-5-21(22)23)31-20-9-7-19(26)8-10-20/h2-3,5-10,17-18H,4,11-16H2,1H3,(H,27,30)
InChIKeyFEGDAAZNDLZDAK-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.38
Rot. Bonds7

About 2-(4-fluorophenyl)sulfanyl-N-[3-(4-methylpiperidin-1-yl)propyl]quinoline-4-carboxamide

2-(4-fluorophenyl)sulfanyl-N-[3-(4-methylpiperidin-1-yl)propyl]quinoline-4-carboxamide (PubChem CID 15999736) has the molecular formula C25H28FN3OS and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-[3-(4-methylpiperidin-1-yl)propyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-N-[3-(4-methylpiperidin-1-yl)propyl]quinoline-4-carboxamide
PubChem CID15999736
Molecular FormulaC25H28FN3OS
Molecular Weight437.58 g/mol
Exact Mass437.19
IUPAC Name2-(4-fluorophenyl)sulfanyl-N-[3-(4-methylpiperidin-1-yl)propyl]quinoline-4-carboxamide
SMILESCC1CCN(CCCNC(=O)c2cc(Sc3ccc(F)cc3)nc3ccccc23)CC1
InChIInChI=1S/C25H28FN3OS/c1-18-11-15-29(16-12-18)14-4-13-27-25(30)22-17-24(28-23-6-3-2-5-21(22)23)31-20-9-7-19(26)8-10-20/h2-3,5-10,17-18H,4,11-16H2,1H3,(H,27,30)
InChIKeyFEGDAAZNDLZDAK-UHFFFAOYSA-N
XLogP5.38
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.38
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[3-(4-methylpiperidin-1-yl)propyl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[3-(4-methylpiperidin-1-yl)propyl]quinoline-4-carboxamide (CID 15999736) is 2-(4-fluorophenyl)sulfanyl-N-[3-(4-methylpiperidin-1-yl)propyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-[3-(4-methylpiperidin-1-yl)propyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-[3-(4-methylpiperidin-1-yl)propyl]quinoline-4-carboxamide is CC1CCN(CCCNC(=O)c2cc(Sc3ccc(F)cc3)nc3ccccc23)CC1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-[3-(4-methylpiperidin-1-yl)propyl]quinoline-4-carboxamide?
The InChIKey is FEGDAAZNDLZDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3OS/c1-18-11-15-29(16-12-18)14-4-13-27-25(30)22-17-24(28-23-6-3-2-5-21(22)23)31-20-9-7-19(26)8-10-20/h2-3,5-10,17-18H,4,11-16H2,1H3,(H,27,30).
What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-[3-(4-methylpiperidin-1-yl)propyl]quinoline-4-carboxamide?
2-(4-fluorophenyl)sulfanyl-N-[3-(4-methylpiperidin-1-yl)propyl]quinoline-4-carboxamide has a molecular weight of 437.58 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-N-[3-(4-methylpiperidin-1-yl)propyl]quinoline-4-carboxamide is sourced from PubChem (CID 15999736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).