1-[(2,1-benzothiazol-3-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol

C16H22N2OS — CID 66354873

IUPAC1-[(2,1-benzothiazol-3-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC(O)(CNc2snc3ccccc23)CC1
InChIInChI=1S/C16H22N2OS/c1-15(2)7-9-16(19,10-8-15)11-17-14-12-5-3-4-6-13(12)18-20-14/h3-6,17,19H,7-11H2,1-2H3
InChIKeyLDEPVGAQUYEVIO-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.04
Rot. Bonds3

About 1-[(2,1-benzothiazol-3-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol

1-[(2,1-benzothiazol-3-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol (PubChem CID 66354873) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-[(2,1-benzothiazol-3-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2,1-benzothiazol-3-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol
PubChem CID66354873
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-[(2,1-benzothiazol-3-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol
SMILESCC1(C)CCC(O)(CNc2snc3ccccc23)CC1
InChIInChI=1S/C16H22N2OS/c1-15(2)7-9-16(19,10-8-15)11-17-14-12-5-3-4-6-13(12)18-20-14/h3-6,17,19H,7-11H2,1-2H3
InChIKeyLDEPVGAQUYEVIO-UHFFFAOYSA-N
XLogP4.04
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,1-benzothiazol-3-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of 1-[(2,1-benzothiazol-3-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol (CID 66354873) is 1-[(2,1-benzothiazol-3-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[(2,1-benzothiazol-3-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-[(2,1-benzothiazol-3-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol is CC1(C)CCC(O)(CNc2snc3ccccc23)CC1.
What is the InChIKey of 1-[(2,1-benzothiazol-3-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol?
The InChIKey is LDEPVGAQUYEVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-15(2)7-9-16(19,10-8-15)11-17-14-12-5-3-4-6-13(12)18-20-14/h3-6,17,19H,7-11H2,1-2H3.
What are the key properties of 1-[(2,1-benzothiazol-3-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol?
1-[(2,1-benzothiazol-3-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 290.43 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,1-benzothiazol-3-ylamino)methyl]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 66354873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).