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

C17H24N2OS — CID 65117649

IUPAC1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNC(C)c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H24N2OS/c1-12-7-9-17(20,10-8-12)11-18-13(2)16-19-14-5-3-4-6-15(14)21-16/h3-6,12-13,18,20H,7-11H2,1-2H3
InChIKeyNKPYURZTNSDQHP-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.89
Rot. Bonds4

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

1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-4-methylcyclohexan-1-ol (PubChem CID 65117649) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-4-methylcyclohexan-1-ol
PubChem CID65117649
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNC(C)c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H24N2OS/c1-12-7-9-17(20,10-8-12)11-18-13(2)16-19-14-5-3-4-6-15(14)21-16/h3-6,12-13,18,20H,7-11H2,1-2H3
InChIKeyNKPYURZTNSDQHP-UHFFFAOYSA-N
XLogP3.89
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]cyclopropyl]ethanol
CID 114750790
1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 78914354
1-(1,3-benzothiazol-2-yl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine
CID 107270126
1-(1,3-benzothiazol-2-ylmethyl)-4-methylcyclohexan-1-ol
CID 79818993
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62976259
1-(1,3-benzothiazol-2-yl)-N-(thian-4-ylmethyl)ethanamine
CID 115719986
1-(1,3-benzothiazol-2-yl)-N-(2-cyclopentylethyl)ethanamine
CID 54932145
1-(1,3-benzothiazol-2-yl)-N-[2-(cyclopropylmethoxy)ethyl]ethanamine
CID 103782827
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
1-(1,3-benzothiazol-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]ethanamine
CID 62846238
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylcyclopentan-1-amine
CID 115897391
1-[1-(1,3-benzothiazol-2-yl)ethylamino]pentan-2-ol
CID 113261488

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-4-methylcyclohexan-1-ol (CID 65117649) is 1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-4-methylcyclohexan-1-ol is CC1CCC(O)(CNC(C)c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-4-methylcyclohexan-1-ol?
The InChIKey is NKPYURZTNSDQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-12-7-9-17(20,10-8-12)11-18-13(2)16-19-14-5-3-4-6-15(14)21-16/h3-6,12-13,18,20H,7-11H2,1-2H3.
What are the key properties of 1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-4-methylcyclohexan-1-ol?
1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-4-methylcyclohexan-1-ol has a molecular weight of 304.46 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 65117649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).