[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone

C15H23N3OS — CID 107028812

IUPAC[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone
SMILESCN(C)CCN1CCN(C(=O)c2ccc(S)cc2)CC1
InChIInChI=1S/C15H23N3OS/c1-16(2)7-8-17-9-11-18(12-10-17)15(19)13-3-5-14(20)6-4-13/h3-6,20H,7-12H2,1-2H3
InChIKeyMHJJHLQCLFAFRJ-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.29
Rot. Bonds4

About [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone

[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone (PubChem CID 107028812) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone
PubChem CID107028812
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone
SMILESCN(C)CCN1CCN(C(=O)c2ccc(S)cc2)CC1
InChIInChI=1S/C15H23N3OS/c1-16(2)7-8-17-9-11-18(12-10-17)15(19)13-3-5-14(20)6-4-13/h3-6,20H,7-12H2,1-2H3
InChIKeyMHJJHLQCLFAFRJ-UHFFFAOYSA-N
XLogP1.29
TPSA26.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]benzaldehyde
CID 87981370
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-[4-(methylamino)phenyl]methanone
CID 62890118
(6-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 60712392
(3-amino-4-bromophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62884852
4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 75460696
(2,3-dihydroxyphenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 114344314
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 113073778
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 104916616
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 80710685
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 60712432
(3,4-dimethoxyphenyl)-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
CID 113073794
(3-bromophenyl)-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
CID 113073783

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone?
The IUPAC name of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone (CID 107028812) is [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone.
What is the SMILES notation for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone?
The canonical SMILES for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone is CN(C)CCN1CCN(C(=O)c2ccc(S)cc2)CC1.
What is the InChIKey of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone?
The InChIKey is MHJJHLQCLFAFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-16(2)7-8-17-9-11-18(12-10-17)15(19)13-3-5-14(20)6-4-13/h3-6,20H,7-12H2,1-2H3.
What are the key properties of [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone?
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone has a molecular weight of 293.44 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(4-sulfanylphenyl)methanone is sourced from PubChem (CID 107028812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).