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

C12H16N4OS — CID 116585161

IUPAC1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1ccc(CC(=O)c2csc(CN)n2)n1
InChIInChI=1S/C12H16N4OS/c1-8(2)16-4-3-9(15-16)5-11(17)10-7-18-12(6-13)14-10/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyPDPNNGYOLSFSDJ-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.80
Rot. Bonds5

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

1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone (PubChem CID 116585161) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
PubChem CID116585161
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1ccc(CC(=O)c2csc(CN)n2)n1
InChIInChI=1S/C12H16N4OS/c1-8(2)16-4-3-9(15-16)5-11(17)10-7-18-12(6-13)14-10/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyPDPNNGYOLSFSDJ-UHFFFAOYSA-N
XLogP1.80
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-cyclohexylpyrazol-3-yl)ethanone
CID 116585300
1-amino-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 116548395
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-3-methylpentan-1-one
CID 116585114
1-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 114033636
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(4-bromophenyl)ethanone
CID 116585220
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(3-bromothiophen-2-yl)ethanone
CID 116585266
4-amino-3,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
CID 116600015
2-(aminomethyl)-N-ethyl-N-(2-methylbutyl)-1,3-thiazole-4-carboxamide
CID 79470567
2-(aminomethyl)-N,N-bis(3-methylbutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119672604
2-(1-propan-2-ylpyrazol-3-yl)-1-pyridin-3-ylethanone
CID 64772423
1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-2-en-1-one
CID 116585165
1-[1-(aminomethyl)cyclohexyl]-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 116614352

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone (CID 116585161) is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone is CC(C)n1ccc(CC(=O)c2csc(CN)n2)n1.
What is the InChIKey of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is PDPNNGYOLSFSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-8(2)16-4-3-9(15-16)5-11(17)10-7-18-12(6-13)14-10/h3-4,7-8H,5-6,13H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone?
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(1-propan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 264.35 g/mol, XLogP of 1.80, 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-propan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 116585161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).