1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone

C13H18F2N2OS — CID 114225577

IUPAC1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone
SMILESCC(N)c1nc(C(=O)CC2CCCC(F)(F)C2)cs1
InChIInChI=1S/C13H18F2N2OS/c1-8(16)12-17-10(7-19-12)11(18)5-9-3-2-4-13(14,15)6-9/h7-9H,2-6,16H2,1H3
InChIKeyGHKMNYCACSUNNG-UHFFFAOYSA-N
MW288.36 g/mol
LogP3.56
Rot. Bonds4

About 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone

1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone (PubChem CID 114225577) has the molecular formula C13H18F2N2OS and a molecular weight of 288.36 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone
PubChem CID114225577
Molecular FormulaC13H18F2N2OS
Molecular Weight288.36 g/mol
Exact Mass288.11
IUPAC Name1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone
SMILESCC(N)c1nc(C(=O)CC2CCCC(F)(F)C2)cs1
InChIInChI=1S/C13H18F2N2OS/c1-8(16)12-17-10(7-19-12)11(18)5-9-3-2-4-13(14,15)6-9/h7-9H,2-6,16H2,1H3
InChIKeyGHKMNYCACSUNNG-UHFFFAOYSA-N
XLogP3.56
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Propyl-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]nonan-1-one
CID 150419911
[4-(Trifluoromethyl)cyclohexyl]-[2-(trifluoromethyl)-1,3-thiazol-4-yl]methanone
CID 166045434
4-[4-(2,2,2-Trifluoroethylamino)cyclohexyl]-1,3-thiazole-2-carboxamide
CID 176124643
1-[2-(2-Aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclopentyl)ethanone
CID 114225576
1-[2-(Aminomethyl)-1,3-thiazol-4-yl]-5,5,5-trifluoropentan-1-one
CID 116585250
1-[2-(Aminomethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one
CID 116585303
1-[2-(2-Aminoethyl)-1,3-thiazol-4-yl]-5,5,5-trifluoropentan-1-one
CID 116585538
1-[2-(2-Aminoethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one
CID 116585589
1-[2-(1-Aminoethyl)-1,3-thiazol-4-yl]-5,5,5-trifluoropentan-1-one
CID 116585817
1-[2-(1-Aminoethyl)-1,3-thiazol-4-yl]-4,4,4-trifluorobutan-1-one
CID 116585872
(3,3-Difluorocyclohexyl)-(1,3-thiazol-4-yl)methanone
CID 130729567
(3,3-Difluorocyclopentyl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 130909583

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone?
The IUPAC name of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone (CID 114225577) is 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone.
What is the SMILES notation for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone?
The canonical SMILES for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone is CC(N)c1nc(C(=O)CC2CCCC(F)(F)C2)cs1.
What is the InChIKey of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone?
The InChIKey is GHKMNYCACSUNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2OS/c1-8(16)12-17-10(7-19-12)11(18)5-9-3-2-4-13(14,15)6-9/h7-9H,2-6,16H2,1H3.
What are the key properties of 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone?
1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone has a molecular weight of 288.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)-1,3-thiazol-4-yl]-2-(3,3-difluorocyclohexyl)ethanone is sourced from PubChem (CID 114225577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).