1-methyl-4-(1,3-thiazol-2-ylmethyl)azepan-4-ol

C11H18N2OS — CID 79824653

IUPAC1-methyl-4-(1,3-thiazol-2-ylmethyl)azepan-4-ol
SMILESCN1CCCC(O)(Cc2nccs2)CC1
InChIInChI=1S/C11H18N2OS/c1-13-6-2-3-11(14,4-7-13)9-10-12-5-8-15-10/h5,8,14H,2-4,6-7,9H2,1H3
InChIKeyHEZOONSMGIQGEN-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.53
Rot. Bonds2

About 1-methyl-4-(1,3-thiazol-2-ylmethyl)azepan-4-ol

1-methyl-4-(1,3-thiazol-2-ylmethyl)azepan-4-ol (PubChem CID 79824653) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 1-methyl-4-(1,3-thiazol-2-ylmethyl)azepan-4-ol.

Molecular Properties

Compound Name1-methyl-4-(1,3-thiazol-2-ylmethyl)azepan-4-ol
PubChem CID79824653
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name1-methyl-4-(1,3-thiazol-2-ylmethyl)azepan-4-ol
SMILESCN1CCCC(O)(Cc2nccs2)CC1
InChIInChI=1S/C11H18N2OS/c1-13-6-2-3-11(14,4-7-13)9-10-12-5-8-15-10/h5,8,14H,2-4,6-7,9H2,1H3
InChIKeyHEZOONSMGIQGEN-UHFFFAOYSA-N
XLogP1.53
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1,3-thiazol-2-ylmethyl)azepan-4-ol?
The IUPAC name of 1-methyl-4-(1,3-thiazol-2-ylmethyl)azepan-4-ol (CID 79824653) is 1-methyl-4-(1,3-thiazol-2-ylmethyl)azepan-4-ol.
What is the SMILES notation for 1-methyl-4-(1,3-thiazol-2-ylmethyl)azepan-4-ol?
The canonical SMILES for 1-methyl-4-(1,3-thiazol-2-ylmethyl)azepan-4-ol is CN1CCCC(O)(Cc2nccs2)CC1.
What is the InChIKey of 1-methyl-4-(1,3-thiazol-2-ylmethyl)azepan-4-ol?
The InChIKey is HEZOONSMGIQGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-13-6-2-3-11(14,4-7-13)9-10-12-5-8-15-10/h5,8,14H,2-4,6-7,9H2,1H3.
What are the key properties of 1-methyl-4-(1,3-thiazol-2-ylmethyl)azepan-4-ol?
1-methyl-4-(1,3-thiazol-2-ylmethyl)azepan-4-ol has a molecular weight of 226.34 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1,3-thiazol-2-ylmethyl)azepan-4-ol is sourced from PubChem (CID 79824653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).