3-[tert-butyl(2-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one

C12H20N2O2S — CID 46232204

IUPAC3-[tert-butyl(2-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one
SMILESCC(C)(C)N(CCO)CCC(=O)c1nccs1
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)14(7-8-15)6-4-10(16)11-13-5-9-17-11/h5,9,15H,4,6-8H2,1-3H3
InChIKeyCLALKCULDFCGTA-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.81
Rot. Bonds6

About 3-[tert-butyl(2-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one

3-[tert-butyl(2-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one (PubChem CID 46232204) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[tert-butyl(2-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[tert-butyl(2-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one
PubChem CID46232204
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-[tert-butyl(2-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one
SMILESCC(C)(C)N(CCO)CCC(=O)c1nccs1
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)14(7-8-15)6-4-10(16)11-13-5-9-17-11/h5,9,15H,4,6-8H2,1-3H3
InChIKeyCLALKCULDFCGTA-UHFFFAOYSA-N
XLogP1.81
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(2-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one?
The IUPAC name of 3-[tert-butyl(2-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one (CID 46232204) is 3-[tert-butyl(2-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one.
What is the SMILES notation for 3-[tert-butyl(2-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one?
The canonical SMILES for 3-[tert-butyl(2-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one is CC(C)(C)N(CCO)CCC(=O)c1nccs1.
What is the InChIKey of 3-[tert-butyl(2-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one?
The InChIKey is CLALKCULDFCGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-12(2,3)14(7-8-15)6-4-10(16)11-13-5-9-17-11/h5,9,15H,4,6-8H2,1-3H3.
What are the key properties of 3-[tert-butyl(2-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one?
3-[tert-butyl(2-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one has a molecular weight of 256.37 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(2-hydroxyethyl)amino]-1-(1,3-thiazol-2-yl)propan-1-one is sourced from PubChem (CID 46232204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).