3-[(4-fluorophenyl)methylsulfanyl]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]propanamide

C18H27FN2O2S — CID 50960740

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]propanamide
SMILESO=C(CCSCc1ccc(F)cc1)NCCN1CCC(CO)CC1
InChIInChI=1S/C18H27FN2O2S/c19-17-3-1-16(2-4-17)14-24-12-7-18(23)20-8-11-21-9-5-15(13-22)6-10-21/h1-4,15,22H,5-14H2,(H,20,23)
InChIKeyMJEQUTPSITWBJO-UHFFFAOYSA-N
MW354.49 g/mol
LogP2.27
Rot. Bonds9

About 3-[(4-fluorophenyl)methylsulfanyl]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]propanamide

3-[(4-fluorophenyl)methylsulfanyl]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]propanamide (PubChem CID 50960740) has the molecular formula C18H27FN2O2S and a molecular weight of 354.49 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]propanamide
PubChem CID50960740
Molecular FormulaC18H27FN2O2S
Molecular Weight354.49 g/mol
Exact Mass354.18
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]propanamide
SMILESO=C(CCSCc1ccc(F)cc1)NCCN1CCC(CO)CC1
InChIInChI=1S/C18H27FN2O2S/c19-17-3-1-16(2-4-17)14-24-12-7-18(23)20-8-11-21-9-5-15(13-22)6-10-21/h1-4,15,22H,5-14H2,(H,20,23)
InChIKeyMJEQUTPSITWBJO-UHFFFAOYSA-N
XLogP2.27
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-Fluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one
CID 121493740
5-[(3,4-Difluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one
CID 121493746
5-[(3-Fluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one
CID 121493756
3-[(2-fluorobenzyl)sulfonyl]-N-(3-piperidin-1-ylpropyl)propanamide
CID 3238643
3-[(2-fluorophenyl)methylsulfonyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
CID 15995967
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide
CID 20968387
3-[(2-fluorophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]propanamide
CID 20968435
1-(2-(benzylthio)acetyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 49721869
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[(2-fluorophenyl)methylsulfonyl]propanamide
CID 126458956
2-(benzylthio)-N-((1-methylpiperidin-4-yl)methyl)acetamide
CID 45558268
3-[(4-fluorobenzyl)thio]-N-methyl-N-(piperidin-3-ylmethyl)propanamide
CID 50952586
(3R*,4R*)-4-amino-1-[3-(benzylthio)propanoyl]piperidin-3-ol
CID 70724330

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]propanamide?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]propanamide (CID 50960740) is 3-[(4-fluorophenyl)methylsulfanyl]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]propanamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]propanamide?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]propanamide is O=C(CCSCc1ccc(F)cc1)NCCN1CCC(CO)CC1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]propanamide?
The InChIKey is MJEQUTPSITWBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2S/c19-17-3-1-16(2-4-17)14-24-12-7-18(23)20-8-11-21-9-5-15(13-22)6-10-21/h1-4,15,22H,5-14H2,(H,20,23).
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]propanamide?
3-[(4-fluorophenyl)methylsulfanyl]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]propanamide has a molecular weight of 354.49 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-N-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 50960740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).