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

C17H23NOS — CID 79818593

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H23NOS/c1-16(2)8-5-9-17(19,11-10-16)12-15-18-13-6-3-4-7-14(13)20-15/h3-4,6-7,19H,5,8-12H2,1-2H3
InChIKeyDATACFLQLQPENF-UHFFFAOYSA-N
MW289.44 g/mol
LogP4.56
Rot. Bonds2

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

1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol (PubChem CID 79818593) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol
PubChem CID79818593
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C17H23NOS/c1-16(2)8-5-9-17(19,11-10-16)12-15-18-13-6-3-4-7-14(13)20-15/h3-4,6-7,19H,5,8-12H2,1-2H3
InChIKeyDATACFLQLQPENF-UHFFFAOYSA-N
XLogP4.56
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-4-methylcyclohexan-1-ol
CID 79818993
4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol
CID 103982930
4-(1,3-benzothiazol-2-ylmethyl)piperidin-4-ol
CID 79818430
1-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclobutan-1-ol
CID 103564355
1-[(1,3-benzothiazol-2-ylmethylamino)methyl]cyclopentan-1-ol
CID 65111068
3-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclopentan-1-ol
CID 116539918
3-(1,3-benzothiazol-2-ylmethyl)-1-cyclopropylpyrrolidin-3-ol
CID 79818587
1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 43470940
[1-(1,3-benzothiazol-2-ylmethyl)cyclopropyl]methanamine
CID 104631899
1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carbonitrile
CID 104632299
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide
CID 111539750
1-(1,3-benzothiazol-2-ylmethyl)cyclohexane-1-carbonitrile
CID 113435213

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol (CID 79818593) is 1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol is CC1(C)CCCC(O)(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol?
The InChIKey is DATACFLQLQPENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-16(2)8-5-9-17(19,11-10-16)12-15-18-13-6-3-4-7-14(13)20-15/h3-4,6-7,19H,5,8-12H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol?
1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol has a molecular weight of 289.44 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-4,4-dimethylcycloheptan-1-ol is sourced from PubChem (CID 79818593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).