2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol

C13H22N2OS — CID 82425139

IUPAC2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(CN2CCCCCC2)s1
InChIInChI=1S/C13H22N2OS/c1-13(2,16)11-9-14-12(17-11)10-15-7-5-3-4-6-8-15/h9,16H,3-8,10H2,1-2H3
InChIKeyOUHOWCWSMLYJNK-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.75
Rot. Bonds3

About 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol

2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol (PubChem CID 82425139) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol
PubChem CID82425139
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(CN2CCCCCC2)s1
InChIInChI=1S/C13H22N2OS/c1-13(2,16)11-9-14-12(17-11)10-15-7-5-3-4-6-8-15/h9,16H,3-8,10H2,1-2H3
InChIKeyOUHOWCWSMLYJNK-UHFFFAOYSA-N
XLogP2.75
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol?
The IUPAC name of 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol (CID 82425139) is 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol is CC(C)(O)c1cnc(CN2CCCCCC2)s1.
What is the InChIKey of 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol?
The InChIKey is OUHOWCWSMLYJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-13(2,16)11-9-14-12(17-11)10-15-7-5-3-4-6-8-15/h9,16H,3-8,10H2,1-2H3.
What are the key properties of 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol?
2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol has a molecular weight of 254.40 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-ylmethyl)-1,3-thiazol-5-yl]propan-2-ol is sourced from PubChem (CID 82425139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).