6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride

C21H22ClFN2O2S — CID 45264958

IUPAC6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCl.O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2sccc21
InChIInChI=1S/C21H21FN2O2S.ClH/c22-15-1-2-17-19(11-15)26-23-21(17)14-3-6-24(7-4-14)12-13-9-18(25)16-5-8-27-20(16)10-13;/h1-2,5,8,11,13-14H,3-4,6-7,9-10,12H2;1H
InChIKeyJUBWCORHVMSKOI-UHFFFAOYSA-N
MW420.94 g/mol
LogP5.07
Rot. Bonds3

About 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride

6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (PubChem CID 45264958) has the molecular formula C21H22ClFN2O2S and a molecular weight of 420.94 g/mol. Its IUPAC name is 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.

Molecular Properties

Compound Name6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
PubChem CID45264958
Molecular FormulaC21H22ClFN2O2S
Molecular Weight420.94 g/mol
Exact Mass420.11
IUPAC Name6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
SMILESCl.O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2sccc21
InChIInChI=1S/C21H21FN2O2S.ClH/c22-15-1-2-17-19(11-15)26-23-21(17)14-3-6-24(7-4-14)12-13-9-18(25)16-5-8-27-20(16)10-13;/h1-2,5,8,11,13-14H,3-4,6-7,9-10,12H2;1H
InChIKeyJUBWCORHVMSKOI-UHFFFAOYSA-N
XLogP5.07
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
CID 56944383
6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
CID 56944384
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-2-sulfonamide
CID 66801062
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-3-sulfonamide
CID 66801139
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide
CID 66801271
5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 66801551
CID 10367486
CID 10367486
6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 44326751
5-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 45261121
6-Fluoro-3-[3-[3-(naphthalen-2-ylsulfonylmethyl)pyrrolidin-1-yl]propyl]-1,2-benzoxazole
CID 166627958
Benzo[d]isoxazole-3-carboxylic acid {4-[4-(6-fluoro-benzo[b]thiophen-3-yl)-piperazin-1-yl]-butyl}-methyl-amide
CID 9981993
QF-0510B
CID 10072800

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The IUPAC name of 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride (CID 45264958) is 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride.
What is the SMILES notation for 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The canonical SMILES for 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is Cl.O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2sccc21.
What is the InChIKey of 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
The InChIKey is JUBWCORHVMSKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S.ClH/c22-15-1-2-17-19(11-15)26-23-21(17)14-3-6-24(7-4-14)12-13-9-18(25)16-5-8-27-20(16)10-13;/h1-2,5,8,11,13-14H,3-4,6-7,9-10,12H2;1H.
What are the key properties of 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride?
6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride is sourced from PubChem (CID 45264958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).