(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone

C19H22N2OS — CID 3692173

IUPAC(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1
InChIInChI=1S/C19H22N2OS/c1-20-11-13-21(14-12-20)19(22)17-9-7-16(8-10-17)15-23-18-5-3-2-4-6-18/h2-10H,11-15H2,1H3
InChIKeyYEGUQCPBJJTKKQ-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.37
Rot. Bonds4

About (4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone

(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone (PubChem CID 3692173) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
PubChem CID3692173
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1
InChIInChI=1S/C19H22N2OS/c1-20-11-13-21(14-12-20)19(22)17-9-7-16(8-10-17)15-23-18-5-3-2-4-6-18/h2-10H,11-15H2,1H3
InChIKeyYEGUQCPBJJTKKQ-UHFFFAOYSA-N
XLogP3.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 112791425
phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone
CID 112792143
(4-methylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 17312948
2-[1-[4-(phenylsulfanylmethyl)benzoyl]piperidin-4-yl]acetic acid
CID 119178245
[4-(1-aminoethyl)piperidin-1-yl]-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119520631
1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119418401
(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone
CID 4666883
(2,6-dimethylmorpholin-4-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 112759878
3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256669
6-[4-(phenylsulfanylmethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174894
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 120815271
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone (CID 3692173) is (4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone is CN1CCN(C(=O)c2ccc(CSc3ccccc3)cc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone?
The InChIKey is YEGUQCPBJJTKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-20-11-13-21(14-12-20)19(22)17-9-7-16(8-10-17)15-23-18-5-3-2-4-6-18/h2-10H,11-15H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone?
(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone has a molecular weight of 326.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 3692173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).