(4-ethylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone

C21H26N2OS — CID 1253433

IUPAC(4-ethylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(CSc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C21H26N2OS/c1-3-22-12-14-23(15-13-22)21(24)19-8-6-18(7-9-19)16-25-20-10-4-17(2)5-11-20/h4-11H,3,12-16H2,1-2H3
InChIKeyJDHQMNQTFMMAOM-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.07
Rot. Bonds5

About (4-ethylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone

(4-ethylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone (PubChem CID 1253433) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone
PubChem CID1253433
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name(4-ethylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(CSc3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C21H26N2OS/c1-3-22-12-14-23(15-13-22)21(24)19-8-6-18(7-9-19)16-25-20-10-4-17(2)5-11-20/h4-11H,3,12-16H2,1-2H3
InChIKeyJDHQMNQTFMMAOM-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone (CID 1253433) is (4-ethylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone is CCN1CCN(C(=O)c2ccc(CSc3ccc(C)cc3)cc2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone?
The InChIKey is JDHQMNQTFMMAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-3-22-12-14-23(15-13-22)21(24)19-8-6-18(7-9-19)16-25-20-10-4-17(2)5-11-20/h4-11H,3,12-16H2,1-2H3.
What are the key properties of (4-ethylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone?
(4-ethylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone has a molecular weight of 354.52 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 1253433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).