2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone

C17H23FN2OS — CID 22054661

IUPAC2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C17H23FN2OS/c18-14-3-5-16(6-4-14)22-13-17(21)20-11-7-15(8-12-20)19-9-1-2-10-19/h3-6,15H,1-2,7-13H2
InChIKeyUWTMEKSRFPOVJR-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.00
Rot. Bonds4

About 2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone

2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone (PubChem CID 22054661) has the molecular formula C17H23FN2OS and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
PubChem CID22054661
Molecular FormulaC17H23FN2OS
Molecular Weight322.45 g/mol
Exact Mass322.15
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C17H23FN2OS/c18-14-3-5-16(6-4-14)22-13-17(21)20-11-7-15(8-12-20)19-9-1-2-10-19/h3-6,15H,1-2,7-13H2
InChIKeyUWTMEKSRFPOVJR-UHFFFAOYSA-N
XLogP3.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 54878308
2-(4-fluorophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868488
2-(4-fluorophenyl)sulfanyl-1-[4-(triazol-1-yl)piperidin-1-yl]ethanone
CID 121151174
2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 55717949
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-fluorophenyl)sulfanylethanone
CID 106671220
1-[2-(4-fluorophenyl)sulfanylacetyl]-N-pentylpiperidine-4-carboxamide
CID 55717756
2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800950
2-(4-hydroxyphenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 61031200
4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoic acid
CID 16791377
ethyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3682418
2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
N-[1-[2-(4-chlorophenyl)sulfanylacetyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 34339552

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone (CID 22054661) is 2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone is O=C(CSc1ccc(F)cc1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone?
The InChIKey is UWTMEKSRFPOVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2OS/c18-14-3-5-16(6-4-14)22-13-17(21)20-11-7-15(8-12-20)19-9-1-2-10-19/h3-6,15H,1-2,7-13H2.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone?
2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone has a molecular weight of 322.45 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone is sourced from PubChem (CID 22054661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).