5-(2-aminoethyl)-6-methyl-1-(1,3-thiazol-5-yl)heptan-2-one

C13H22N2OS — CID 116577945

IUPAC5-(2-aminoethyl)-6-methyl-1-(1,3-thiazol-5-yl)heptan-2-one
SMILESCC(C)C(CCN)CCC(=O)Cc1cncs1
InChIInChI=1S/C13H22N2OS/c1-10(2)11(5-6-14)3-4-12(16)7-13-8-15-9-17-13/h8-11H,3-7,14H2,1-2H3
InChIKeyBDFXBGKTJOMVCP-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.66
Rot. Bonds8

About 5-(2-aminoethyl)-6-methyl-1-(1,3-thiazol-5-yl)heptan-2-one

5-(2-aminoethyl)-6-methyl-1-(1,3-thiazol-5-yl)heptan-2-one (PubChem CID 116577945) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 5-(2-aminoethyl)-6-methyl-1-(1,3-thiazol-5-yl)heptan-2-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-6-methyl-1-(1,3-thiazol-5-yl)heptan-2-one
PubChem CID116577945
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name5-(2-aminoethyl)-6-methyl-1-(1,3-thiazol-5-yl)heptan-2-one
SMILESCC(C)C(CCN)CCC(=O)Cc1cncs1
InChIInChI=1S/C13H22N2OS/c1-10(2)11(5-6-14)3-4-12(16)7-13-8-15-9-17-13/h8-11H,3-7,14H2,1-2H3
InChIKeyBDFXBGKTJOMVCP-UHFFFAOYSA-N
XLogP2.66
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-6-methyl-1-(1,3-thiazol-5-yl)heptan-2-one?
The IUPAC name of 5-(2-aminoethyl)-6-methyl-1-(1,3-thiazol-5-yl)heptan-2-one (CID 116577945) is 5-(2-aminoethyl)-6-methyl-1-(1,3-thiazol-5-yl)heptan-2-one.
What is the SMILES notation for 5-(2-aminoethyl)-6-methyl-1-(1,3-thiazol-5-yl)heptan-2-one?
The canonical SMILES for 5-(2-aminoethyl)-6-methyl-1-(1,3-thiazol-5-yl)heptan-2-one is CC(C)C(CCN)CCC(=O)Cc1cncs1.
What is the InChIKey of 5-(2-aminoethyl)-6-methyl-1-(1,3-thiazol-5-yl)heptan-2-one?
The InChIKey is BDFXBGKTJOMVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-10(2)11(5-6-14)3-4-12(16)7-13-8-15-9-17-13/h8-11H,3-7,14H2,1-2H3.
What are the key properties of 5-(2-aminoethyl)-6-methyl-1-(1,3-thiazol-5-yl)heptan-2-one?
5-(2-aminoethyl)-6-methyl-1-(1,3-thiazol-5-yl)heptan-2-one has a molecular weight of 254.40 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-6-methyl-1-(1,3-thiazol-5-yl)heptan-2-one is sourced from PubChem (CID 116577945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).