4-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-(3-methylbutyl)-1,3-thiazole

C15H27N3S — CID 138044235

IUPAC4-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-(3-methylbutyl)-1,3-thiazole
SMILESCC(C)CCc1nc(CN2[C@H](C)CNC[C@@H]2C)cs1
InChIInChI=1S/C15H27N3S/c1-11(2)5-6-15-17-14(10-19-15)9-18-12(3)7-16-8-13(18)4/h10-13,16H,5-9H2,1-4H3/t12-,13+
InChIKeyBOAGBXWPSLESSG-BETUJISGSA-N
MW281.47 g/mol
LogP2.91
Rot. Bonds5

About 4-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-(3-methylbutyl)-1,3-thiazole

4-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-(3-methylbutyl)-1,3-thiazole (PubChem CID 138044235) has the molecular formula C15H27N3S and a molecular weight of 281.47 g/mol. Its IUPAC name is 4-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-(3-methylbutyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-(3-methylbutyl)-1,3-thiazole
PubChem CID138044235
Molecular FormulaC15H27N3S
Molecular Weight281.47 g/mol
Exact Mass281.19
IUPAC Name4-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-(3-methylbutyl)-1,3-thiazole
SMILESCC(C)CCc1nc(CN2[C@H](C)CNC[C@@H]2C)cs1
InChIInChI=1S/C15H27N3S/c1-11(2)5-6-15-17-14(10-19-15)9-18-12(3)7-16-8-13(18)4/h10-13,16H,5-9H2,1-4H3/t12-,13+
InChIKeyBOAGBXWPSLESSG-BETUJISGSA-N
XLogP2.91
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]isoindole-1,3-dione
CID 52887124
(5S)-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 95343380
N-[[4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 83222111
4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-propyl-1,3-thiazole
CID 63874067
4-methyl-2-(3-methylbutyl)-1,3-thiazole
CID 115641470
2,6-dimethyl-1-[(1-methylpyrazol-3-yl)methyl]piperazine
CID 82870401
1-[[4-(3-methylbutyl)-1,3-thiazol-2-yl]methyl]pyrimidine-2,4-dione
CID 75425876
(2S,5S)-2,5-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)methyl]morpholine
CID 94066345
2-(3-methylbutyl)-4-[(4-methylphenyl)methylsulfonylmethyl]-1,3-thiazole
CID 47080012
1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]ethanol
CID 112628440
3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 47079858
5-(1,3-benzodioxol-5-yl)-5-methyl-3-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]imidazolidine-2,4-dione
CID 56522221

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-(3-methylbutyl)-1,3-thiazole?
The IUPAC name of 4-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-(3-methylbutyl)-1,3-thiazole (CID 138044235) is 4-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-(3-methylbutyl)-1,3-thiazole.
What is the SMILES notation for 4-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-(3-methylbutyl)-1,3-thiazole?
The canonical SMILES for 4-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-(3-methylbutyl)-1,3-thiazole is CC(C)CCc1nc(CN2[C@H](C)CNC[C@@H]2C)cs1.
What is the InChIKey of 4-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-(3-methylbutyl)-1,3-thiazole?
The InChIKey is BOAGBXWPSLESSG-BETUJISGSA-N. The full InChI is InChI=1S/C15H27N3S/c1-11(2)5-6-15-17-14(10-19-15)9-18-12(3)7-16-8-13(18)4/h10-13,16H,5-9H2,1-4H3/t12-,13+.
What are the key properties of 4-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-(3-methylbutyl)-1,3-thiazole?
4-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-(3-methylbutyl)-1,3-thiazole has a molecular weight of 281.47 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-(3-methylbutyl)-1,3-thiazole is sourced from PubChem (CID 138044235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).