(4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone

C21H26N2OS — CID 9173471

IUPAC(4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone
SMILESCC(C)Sc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26N2OS/c1-17(2)25-20-11-7-6-10-19(20)21(24)23-14-12-22(13-15-23)16-18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3
InChIKeyXPQBEXSEDILDSI-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.15
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone

(4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone (PubChem CID 9173471) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone
PubChem CID9173471
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name(4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone
SMILESCC(C)Sc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26N2OS/c1-17(2)25-20-11-7-6-10-19(20)21(24)23-14-12-22(13-15-23)16-18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3
InChIKeyXPQBEXSEDILDSI-UHFFFAOYSA-N
XLogP4.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
N-[2-(4-benzylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 2983757
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
(4-benzylpiperazin-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone
CID 110853051
(4-benzylpiperazin-1-yl)-(3-methylfuran-2-yl)methanone
CID 110695645
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
CID 55634871
(4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone
CID 55752420
(1-benzyl-5-ethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 78874147
5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119825

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone (CID 9173471) is (4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone is CC(C)Sc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone?
The InChIKey is XPQBEXSEDILDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-17(2)25-20-11-7-6-10-19(20)21(24)23-14-12-22(13-15-23)16-18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone?
(4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone has a molecular weight of 354.52 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(2-propan-2-ylsulfanylphenyl)methanone is sourced from PubChem (CID 9173471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).