N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide

C16H23FN2O2S — CID 110894864

IUPACN-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide
SMILESO=C(NCCCSc1ccc(F)cc1)N1CCCC(CO)C1
InChIInChI=1S/C16H23FN2O2S/c17-14-4-6-15(7-5-14)22-10-2-8-18-16(21)19-9-1-3-13(11-19)12-20/h4-7,13,20H,1-3,8-12H2,(H,18,21)
InChIKeyKOFCTQBZYNBKPU-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.72
Rot. Bonds6

About N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide

N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide (PubChem CID 110894864) has the molecular formula C16H23FN2O2S and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide
PubChem CID110894864
Molecular FormulaC16H23FN2O2S
Molecular Weight326.44 g/mol
Exact Mass326.15
IUPAC NameN-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide
SMILESO=C(NCCCSc1ccc(F)cc1)N1CCCC(CO)C1
InChIInChI=1S/C16H23FN2O2S/c17-14-4-6-15(7-5-14)22-10-2-8-18-16(21)19-9-1-3-13(11-19)12-20/h4-7,13,20H,1-3,8-12H2,(H,18,21)
InChIKeyKOFCTQBZYNBKPU-UHFFFAOYSA-N
XLogP2.72
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-fluorophenyl)sulfanylpropyl]-1,4-thiazepane-4-carboxamide
CID 86999576
3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62372547
4-fluoro-N-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]benzamide
CID 110903798
(3R)-3-(hydroxymethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide
CID 99773486
N-[2-(3-fluorophenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110882655
3-(4-fluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119397977
(3R)-N-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95977904
N-[2-(4-ethylphenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111435204
1-(benzenesulfonyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]piperidine-3-carboxamide
CID 46438856
(3S)-N-[(2S)-2-(2,4-difluorophenyl)propyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95969197
N-(2,2-diphenylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110895013
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443732

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
The IUPAC name of N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide (CID 110894864) is N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide is O=C(NCCCSc1ccc(F)cc1)N1CCCC(CO)C1.
What is the InChIKey of N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
The InChIKey is KOFCTQBZYNBKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2S/c17-14-4-6-15(7-5-14)22-10-2-8-18-16(21)19-9-1-3-13(11-19)12-20/h4-7,13,20H,1-3,8-12H2,(H,18,21).
What are the key properties of N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide?
N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide has a molecular weight of 326.44 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)sulfanylpropyl]-3-(hydroxymethyl)piperidine-1-carboxamide is sourced from PubChem (CID 110894864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).