1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one

C18H23N3OS — CID 110388329

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCc3nccs3)CC2)c1C
InChIInChI=1S/C18H23N3OS/c1-14-4-3-5-16(15(14)2)20-9-11-21(12-10-20)18(22)7-6-17-19-8-13-23-17/h3-5,8,13H,6-7,9-12H2,1-2H3
InChIKeyCNMUXGQGDLKKHJ-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.04
Rot. Bonds4

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one (PubChem CID 110388329) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
PubChem CID110388329
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCc3nccs3)CC2)c1C
InChIInChI=1S/C18H23N3OS/c1-14-4-3-5-16(15(14)2)20-9-11-21(12-10-20)18(22)7-6-17-19-8-13-23-17/h3-5,8,13H,6-7,9-12H2,1-2H3
InChIKeyCNMUXGQGDLKKHJ-UHFFFAOYSA-N
XLogP3.04
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dimethylphenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]piperazine-1-carboxamide
CID 49487207
1-(4-phenylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)propan-1-one
CID 56687363
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 78769597
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 31104889
3-(3-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 127122166
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 2620881
3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 109029569
3-(3,5-dimethoxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 40708471
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one (CID 110388329) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one is Cc1cccc(N2CCN(C(=O)CCc3nccs3)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
The InChIKey is CNMUXGQGDLKKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-14-4-3-5-16(15(14)2)20-9-11-21(12-10-20)18(22)7-6-17-19-8-13-23-17/h3-5,8,13H,6-7,9-12H2,1-2H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one has a molecular weight of 329.47 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one is sourced from PubChem (CID 110388329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).