3-[butyl(2-hydroxyethyl)amino]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-one

C13H22N2O2S — CID 46232281

IUPAC3-[butyl(2-hydroxyethyl)amino]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-one
SMILESCCCCN(CCO)CCC(=O)c1ncc(C)s1
InChIInChI=1S/C13H22N2O2S/c1-3-4-6-15(8-9-16)7-5-12(17)13-14-10-11(2)18-13/h10,16H,3-9H2,1-2H3
InChIKeyRBWRYHLHTXTWIT-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.12
Rot. Bonds9

About 3-[butyl(2-hydroxyethyl)amino]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-one

3-[butyl(2-hydroxyethyl)amino]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-one (PubChem CID 46232281) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[butyl(2-hydroxyethyl)amino]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[butyl(2-hydroxyethyl)amino]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-one
PubChem CID46232281
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-[butyl(2-hydroxyethyl)amino]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-one
SMILESCCCCN(CCO)CCC(=O)c1ncc(C)s1
InChIInChI=1S/C13H22N2O2S/c1-3-4-6-15(8-9-16)7-5-12(17)13-14-10-11(2)18-13/h10,16H,3-9H2,1-2H3
InChIKeyRBWRYHLHTXTWIT-UHFFFAOYSA-N
XLogP2.12
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[butyl(2-hydroxyethyl)amino]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-one?
The IUPAC name of 3-[butyl(2-hydroxyethyl)amino]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-one (CID 46232281) is 3-[butyl(2-hydroxyethyl)amino]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-one.
What is the SMILES notation for 3-[butyl(2-hydroxyethyl)amino]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-one?
The canonical SMILES for 3-[butyl(2-hydroxyethyl)amino]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-one is CCCCN(CCO)CCC(=O)c1ncc(C)s1.
What is the InChIKey of 3-[butyl(2-hydroxyethyl)amino]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-one?
The InChIKey is RBWRYHLHTXTWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-3-4-6-15(8-9-16)7-5-12(17)13-14-10-11(2)18-13/h10,16H,3-9H2,1-2H3.
What are the key properties of 3-[butyl(2-hydroxyethyl)amino]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-one?
3-[butyl(2-hydroxyethyl)amino]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-one has a molecular weight of 270.40 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(2-hydroxyethyl)amino]-1-(5-methyl-1,3-thiazol-2-yl)propan-1-one is sourced from PubChem (CID 46232281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).