3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one

C13H21N3OS — CID 70866199

IUPAC3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C13H21N3OS/c1-13(2,3)10-11(17)15-5-7-16(8-6-15)12-14-4-9-18-12/h4,9H,5-8,10H2,1-3H3
InChIKeyCPFXUGQDSRCRJM-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.23
Rot. Bonds2

About 3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one

3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one (PubChem CID 70866199) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
PubChem CID70866199
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(c2nccs2)CC1
InChIInChI=1S/C13H21N3OS/c1-13(2,3)10-11(17)15-5-7-16(8-6-15)12-14-4-9-18-12/h4,9H,5-8,10H2,1-3H3
InChIKeyCPFXUGQDSRCRJM-UHFFFAOYSA-N
XLogP2.23
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]pentan-1-one
CID 71146511
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one
CID 158048076
2-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanone
CID 83634826
2-ethoxy-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60708282
2-(propan-2-ylamino)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 60841085
2-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 30778210
ethyl 2-[[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]amino]acetate
CID 43445563
2,2-dimethyl-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanoic acid
CID 62270105
N'-hydroxy-2,2-dimethyl-3-oxo-3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanimidamide
CID 76919935
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 30777908
cyclopropyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 53498835
3-[2-oxo-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 51306315

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one (CID 70866199) is 3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCN(c2nccs2)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one?
The InChIKey is CPFXUGQDSRCRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-13(2,3)10-11(17)15-5-7-16(8-6-15)12-14-4-9-18-12/h4,9H,5-8,10H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one has a molecular weight of 267.40 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 70866199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).