[2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride

C16H22ClFN2OS — CID 120737909

IUPAC[2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride
SMILESCl.O=C(C1CCSCC1)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C16H21FN2OS.ClH/c17-14-3-1-2-13(10-14)15-11-18-6-7-19(15)16(20)12-4-8-21-9-5-12;/h1-3,10,12,15,18H,4-9,11H2;1H
InChIKeyXHRBUGPIXURFQQ-UHFFFAOYSA-N
MW344.88 g/mol
LogP2.86
Rot. Bonds2

About [2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride

[2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride (PubChem CID 120737909) has the molecular formula C16H22ClFN2OS and a molecular weight of 344.88 g/mol. Its IUPAC name is [2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride
PubChem CID120737909
Molecular FormulaC16H22ClFN2OS
Molecular Weight344.88 g/mol
Exact Mass344.11
IUPAC Name[2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride
SMILESCl.O=C(C1CCSCC1)N1CCNCC1c1cccc(F)c1
InChIInChI=1S/C16H21FN2OS.ClH/c17-14-3-1-2-13(10-14)15-11-18-6-7-19(15)16(20)12-4-8-21-9-5-12;/h1-3,10,12,15,18H,4-9,11H2;1H
InChIKeyXHRBUGPIXURFQQ-UHFFFAOYSA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.88
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(3-fluorophenyl)piperazine-1-carbonyl]piperidin-2-one;hydrochloride
CID 120736265
(1,1-dioxothiolan-3-yl)-[2-(3-fluorophenyl)piperazin-1-yl]methanone;hydrochloride
CID 120736331
[2-(3-fluorophenyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone;hydrochloride
CID 120737317
[2-(3-fluorophenyl)piperazin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
CID 120736138
[2-(3-fluorophenyl)piperazin-1-yl]-(oxolan-3-yl)methanone;hydrochloride
CID 120735794
cyclopropyl-[3-[2-(3-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 120738005
[2-(3-fluorophenyl)piperazin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone;hydrochloride
CID 120735636
[2-(4-ethylphenyl)piperazin-1-yl]-(thian-4-yl)methanone
CID 120741561
[2-(3-fluorophenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119721878
2-cyclobutyl-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120736006
1-[4-[2-(3-fluorophenyl)piperazine-1-carbonyl]-1,3-thiazolidin-3-yl]propan-1-one
CID 120737939
[2-(3-fluorophenyl)piperazin-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 120736351

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride?
The IUPAC name of [2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride (CID 120737909) is [2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride.
What is the SMILES notation for [2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride?
The canonical SMILES for [2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride is Cl.O=C(C1CCSCC1)N1CCNCC1c1cccc(F)c1.
What is the InChIKey of [2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride?
The InChIKey is XHRBUGPIXURFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS.ClH/c17-14-3-1-2-13(10-14)15-11-18-6-7-19(15)16(20)12-4-8-21-9-5-12;/h1-3,10,12,15,18H,4-9,11H2;1H.
What are the key properties of [2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride?
[2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride has a molecular weight of 344.88 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)piperazin-1-yl]-(thian-4-yl)methanone;hydrochloride is sourced from PubChem (CID 120737909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).