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

C15H20N2OS — CID 66354872

IUPAC1-[(2,1-benzothiazol-3-ylamino)methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNc2snc3ccccc23)CC1
InChIInChI=1S/C15H20N2OS/c1-11-6-8-15(18,9-7-11)10-16-14-12-4-2-3-5-13(12)17-19-14/h2-5,11,16,18H,6-10H2,1H3
InChIKeyVVFLMXYSAFITCC-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.65
Rot. Bonds3

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

1-[(2,1-benzothiazol-3-ylamino)methyl]-4-methylcyclohexan-1-ol (PubChem CID 66354872) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-[(2,1-benzothiazol-3-ylamino)methyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(2,1-benzothiazol-3-ylamino)methyl]-4-methylcyclohexan-1-ol
PubChem CID66354872
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name1-[(2,1-benzothiazol-3-ylamino)methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNc2snc3ccccc23)CC1
InChIInChI=1S/C15H20N2OS/c1-11-6-8-15(18,9-7-11)10-16-14-12-4-2-3-5-13(12)17-19-14/h2-5,11,16,18H,6-10H2,1H3
InChIKeyVVFLMXYSAFITCC-UHFFFAOYSA-N
XLogP3.65
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.65
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-methylcyclohexan-1-ol?
The IUPAC name of 1-[(2,1-benzothiazol-3-ylamino)methyl]-4-methylcyclohexan-1-ol (CID 66354872) is 1-[(2,1-benzothiazol-3-ylamino)methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[(2,1-benzothiazol-3-ylamino)methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[(2,1-benzothiazol-3-ylamino)methyl]-4-methylcyclohexan-1-ol is CC1CCC(O)(CNc2snc3ccccc23)CC1.
What is the InChIKey of 1-[(2,1-benzothiazol-3-ylamino)methyl]-4-methylcyclohexan-1-ol?
The InChIKey is VVFLMXYSAFITCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-11-6-8-15(18,9-7-11)10-16-14-12-4-2-3-5-13(12)17-19-14/h2-5,11,16,18H,6-10H2,1H3.
What are the key properties of 1-[(2,1-benzothiazol-3-ylamino)methyl]-4-methylcyclohexan-1-ol?
1-[(2,1-benzothiazol-3-ylamino)methyl]-4-methylcyclohexan-1-ol has a molecular weight of 276.40 g/mol, XLogP of 3.65, 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-methylcyclohexan-1-ol is sourced from PubChem (CID 66354872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).