8-(4-benzylpiperazine-1-carbonyl)-2,3-dihydrothiochromen-4-one

C21H22N2O2S — CID 22581111

IUPAC8-(4-benzylpiperazine-1-carbonyl)-2,3-dihydrothiochromen-4-one
SMILESO=C1CCSc2c1cccc2C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22N2O2S/c24-19-9-14-26-20-17(19)7-4-8-18(20)21(25)23-12-10-22(11-13-23)15-16-5-2-1-3-6-16/h1-8H,9-15H2
InChIKeyCCNOSXXSOKIBEN-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.32
Rot. Bonds3

About 8-(4-benzylpiperazine-1-carbonyl)-2,3-dihydrothiochromen-4-one

8-(4-benzylpiperazine-1-carbonyl)-2,3-dihydrothiochromen-4-one (PubChem CID 22581111) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 8-(4-benzylpiperazine-1-carbonyl)-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name8-(4-benzylpiperazine-1-carbonyl)-2,3-dihydrothiochromen-4-one
PubChem CID22581111
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name8-(4-benzylpiperazine-1-carbonyl)-2,3-dihydrothiochromen-4-one
SMILESO=C1CCSc2c1cccc2C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H22N2O2S/c24-19-9-14-26-20-17(19)7-4-8-18(20)21(25)23-12-10-22(11-13-23)15-16-5-2-1-3-6-16/h1-8H,9-15H2
InChIKeyCCNOSXXSOKIBEN-UHFFFAOYSA-N
XLogP3.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
(4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone
CID 9173471
4-[4-(furan-3-ylmethyl)-1,4-diazepane-1-carbonyl]-2,3-dihydroinden-1-one
CID 134706209
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone
CID 136553249
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
(4-benzylpiperazin-1-yl)-pyrimidin-5-ylmethanone
CID 110853065
(4-benzylpiperazin-1-yl)-(2-chloro-3-fluoro-4-pyridinyl)methanone
CID 110853109
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 19323523
N-[2-(4-benzylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 2983757

Frequently Asked Questions

What is the IUPAC name of 8-(4-benzylpiperazine-1-carbonyl)-2,3-dihydrothiochromen-4-one?
The IUPAC name of 8-(4-benzylpiperazine-1-carbonyl)-2,3-dihydrothiochromen-4-one (CID 22581111) is 8-(4-benzylpiperazine-1-carbonyl)-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 8-(4-benzylpiperazine-1-carbonyl)-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 8-(4-benzylpiperazine-1-carbonyl)-2,3-dihydrothiochromen-4-one is O=C1CCSc2c1cccc2C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 8-(4-benzylpiperazine-1-carbonyl)-2,3-dihydrothiochromen-4-one?
The InChIKey is CCNOSXXSOKIBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c24-19-9-14-26-20-17(19)7-4-8-18(20)21(25)23-12-10-22(11-13-23)15-16-5-2-1-3-6-16/h1-8H,9-15H2.
What are the key properties of 8-(4-benzylpiperazine-1-carbonyl)-2,3-dihydrothiochromen-4-one?
8-(4-benzylpiperazine-1-carbonyl)-2,3-dihydrothiochromen-4-one has a molecular weight of 366.49 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-benzylpiperazine-1-carbonyl)-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 22581111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).