4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol

C14H18N2OS — CID 103982930

IUPAC4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol
SMILESOC1(Cc2nc3ccccc3s2)CCCNCC1
InChIInChI=1S/C14H18N2OS/c17-14(6-3-8-15-9-7-14)10-13-16-11-4-1-2-5-12(11)18-13/h1-2,4-5,15,17H,3,6-10H2
InChIKeyDSJRGBKXXRPFRI-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.34
Rot. Bonds2

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

4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol (PubChem CID 103982930) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol
PubChem CID103982930
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol
SMILESOC1(Cc2nc3ccccc3s2)CCCNCC1
InChIInChI=1S/C14H18N2OS/c17-14(6-3-8-15-9-7-14)10-13-16-11-4-1-2-5-12(11)18-13/h1-2,4-5,15,17H,3,6-10H2
InChIKeyDSJRGBKXXRPFRI-UHFFFAOYSA-N
XLogP2.34
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzothiazol-2-ylmethyl)piperidin-4-ol
CID 79818430
1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol
CID 79818593
1-(1,3-benzothiazol-2-ylmethyl)-4-methylcyclohexan-1-ol
CID 79818993
1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclobutan-1-ol
CID 103564355
4-(1,3-benzothiazol-2-ylsulfanylmethyl)piperidin-4-ol
CID 81042250
1-[(1,3-benzothiazol-2-ylmethylamino)methyl]cyclopentan-1-ol
CID 65111068
4-[(1-methylbenzimidazol-2-yl)methyl]azepan-4-ol
CID 103982830
2-(1,3-benzothiazol-2-yl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569488
4-[(4-methyl-1,3-thiazol-2-yl)methyl]azepan-4-ol
CID 103982927
2-(1,3-benzothiazol-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone
CID 116568641
3-(1,3-benzothiazol-2-ylmethyl)-1-cyclopropylpyrrolidin-3-ol
CID 79818587
1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 43470940

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol (CID 103982930) is 4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol is OC1(Cc2nc3ccccc3s2)CCCNCC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol?
The InChIKey is DSJRGBKXXRPFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c17-14(6-3-8-15-9-7-14)10-13-16-11-4-1-2-5-12(11)18-13/h1-2,4-5,15,17H,3,6-10H2.
What are the key properties of 4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol?
4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol has a molecular weight of 262.38 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol is sourced from PubChem (CID 103982930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).