3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one

C13H20N2OS — CID 71692450

IUPAC3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C13H20N2OS/c1-10(2)9-12(16)15-6-3-11(4-7-15)13-14-5-8-17-13/h5,8,10-11H,3-4,6-7,9H2,1-2H3
InChIKeyOAJODQHOKWRAJW-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.90
Rot. Bonds3

About 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one

3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one (PubChem CID 71692450) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
PubChem CID71692450
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(c2nccs2)CC1
InChIInChI=1S/C13H20N2OS/c1-10(2)9-12(16)15-6-3-11(4-7-15)13-14-5-8-17-13/h5,8,10-11H,3-4,6-7,9H2,1-2H3
InChIKeyOAJODQHOKWRAJW-UHFFFAOYSA-N
XLogP2.90
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1,3-Thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 3234275
1-[9-(1,3-Thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
CID 3232808
1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 3233453
N-ethyl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide
CID 71910308
2-[Cyclopropyl(methyl)amino]-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 72122391
Cyclopentyl-[4-[2-[1-(1,3-thiazol-2-yl)ethylamino]ethyl]piperazin-1-yl]methanone
CID 84595438
2-Ethyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 97370133
2-(2-Methylpropyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 97370161
N,N-dimethyl-2-[1-oxo-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]acetamide
CID 97370241
2-Methyl-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 97393149
1-[4-Methyl-4-(1,3-thiazol-2-YL)piperidin-1-YL]-2-(oxan-4-YL)ethanone
CID 110114179
2-Ethoxy-1-[4-methyl-4-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 110114323

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one (CID 71692450) is 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCC(c2nccs2)CC1.
What is the InChIKey of 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
The InChIKey is OAJODQHOKWRAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-10(2)9-12(16)15-6-3-11(4-7-15)13-14-5-8-17-13/h5,8,10-11H,3-4,6-7,9H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one?
3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one has a molecular weight of 252.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 71692450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).