1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone

C12H19N3O3S2 — CID 116585133

IUPAC1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone
SMILESCS(=O)(=O)N1CCCC(CC(=O)c2csc(CN)n2)C1
InChIInChI=1S/C12H19N3O3S2/c1-20(17,18)15-4-2-3-9(7-15)5-11(16)10-8-19-12(6-13)14-10/h8-9H,2-7,13H2,1H3
InChIKeyDRUCBCCUQQRLJJ-UHFFFAOYSA-N
MW317.44 g/mol
LogP0.85
Rot. Bonds5

About 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone

1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone (PubChem CID 116585133) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone
PubChem CID116585133
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone
SMILESCS(=O)(=O)N1CCCC(CC(=O)c2csc(CN)n2)C1
InChIInChI=1S/C12H19N3O3S2/c1-20(17,18)15-4-2-3-9(7-15)5-11(16)10-8-19-12(6-13)14-10/h8-9H,2-7,13H2,1H3
InChIKeyDRUCBCCUQQRLJJ-UHFFFAOYSA-N
XLogP0.85
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 66375528
1-(1-methylsulfonylpiperidin-3-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 79604712
1-(4-aminophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116548748
3-amino-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116560110
1-(2,5-dichlorothiophen-3-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 107967700
[2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(2-methylpropyl)piperidin-1-yl]methanone
CID 119807837
1-(5-ethylthiophen-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 115784268
1-(2-methyl-3-pyridinyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 105116188
[2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(2-methylpropyl)piperidin-1-yl]methanone;hydrochloride
CID 119807836
1-[1-(aminomethyl)cyclobutyl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116600281
4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 79611561
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119686916

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
The IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone (CID 116585133) is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
The canonical SMILES for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone is CS(=O)(=O)N1CCCC(CC(=O)c2csc(CN)n2)C1.
What is the InChIKey of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
The InChIKey is DRUCBCCUQQRLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-20(17,18)15-4-2-3-9(7-15)5-11(16)10-8-19-12(6-13)14-10/h8-9H,2-7,13H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone has a molecular weight of 317.44 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone is sourced from PubChem (CID 116585133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).