[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride

C20H24ClFN2OS — CID 90484147

IUPAC[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc2c(s1)CCCC2)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H23FN2OS.ClH/c21-17-6-3-4-15(12-17)14-22-8-10-23(11-9-22)20(24)19-13-16-5-1-2-7-18(16)25-19;/h3-4,6,12-13H,1-2,5,7-11,14H2;1H
InChIKeyGCUISFPFVOMXJC-UHFFFAOYSA-N
MW394.94 g/mol
LogP4.15
Rot. Bonds3

About [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride

[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride (PubChem CID 90484147) has the molecular formula C20H24ClFN2OS and a molecular weight of 394.94 g/mol. Its IUPAC name is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
PubChem CID90484147
Molecular FormulaC20H24ClFN2OS
Molecular Weight394.94 g/mol
Exact Mass394.13
IUPAC Name[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1cc2c(s1)CCCC2)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H23FN2OS.ClH/c21-17-6-3-4-15(12-17)14-22-8-10-23(11-9-22)20(24)19-13-16-5-1-2-7-18(16)25-19;/h3-4,6,12-13H,1-2,5,7-11,14H2;1H
InChIKeyGCUISFPFVOMXJC-UHFFFAOYSA-N
XLogP4.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride with MolForge

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Related Compounds

(4-benzylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685910
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 19616001
[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone;hydrochloride
CID 45479147
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226250
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 828777
4-[[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279054
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 19616069
[4-(furan-2-ylmethyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 17249357
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 55805135
2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid
CID 43521458
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110878490

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The IUPAC name of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride (CID 90484147) is [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride is Cl.O=C(c1cc2c(s1)CCCC2)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The InChIKey is GCUISFPFVOMXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2OS.ClH/c21-17-6-3-4-15(12-17)14-22-8-10-23(11-9-22)20(24)19-13-16-5-1-2-7-18(16)25-19;/h3-4,6,12-13H,1-2,5,7-11,14H2;1H.
What are the key properties of [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride has a molecular weight of 394.94 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 90484147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).