2-(1,3-benzothiazol-2-yl)-2-(4,4-dimethoxycyclohexyl)ethanamine

C17H24N2O2S — CID 83976239

IUPAC2-(1,3-benzothiazol-2-yl)-2-(4,4-dimethoxycyclohexyl)ethanamine
SMILESCOC1(OC)CCC(C(CN)c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H24N2O2S/c1-20-17(21-2)9-7-12(8-10-17)13(11-18)16-19-14-5-3-4-6-15(14)22-16/h3-6,12-13H,7-11,18H2,1-2H3
InChIKeyRELUKKWCQUKKBO-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.52
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-2-(4,4-dimethoxycyclohexyl)ethanamine

2-(1,3-benzothiazol-2-yl)-2-(4,4-dimethoxycyclohexyl)ethanamine (PubChem CID 83976239) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-(4,4-dimethoxycyclohexyl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-(4,4-dimethoxycyclohexyl)ethanamine
PubChem CID83976239
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-(4,4-dimethoxycyclohexyl)ethanamine
SMILESCOC1(OC)CCC(C(CN)c2nc3ccccc3s2)CC1
InChIInChI=1S/C17H24N2O2S/c1-20-17(21-2)9-7-12(8-10-17)13(11-18)16-19-14-5-3-4-6-15(14)22-16/h3-6,12-13H,7-11,18H2,1-2H3
InChIKeyRELUKKWCQUKKBO-UHFFFAOYSA-N
XLogP3.52
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
1-(1,3-benzothiazol-2-yl)-N-(thian-4-ylmethyl)ethanamine
CID 115719986
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-4-methylcyclohexan-1-ol
CID 65117649
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylcyclopentan-1-amine
CID 115897391
1-(1,3-benzothiazol-2-yl)-2-(5-methyloxolan-2-yl)ethanamine
CID 82836838
2-(1,3-benzothiazol-2-yl)-2-(1-methylpiperidin-4-yl)acetamide
CID 67452528
1-(1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)ethanamine
CID 43314632
1-(1,3-benzothiazol-2-yl)-3,3,3-trifluoropropan-1-amine
CID 82384630
1-(1,3-benzothiazol-2-yl)-2-thiophen-2-ylethanamine
CID 43314623
1-(1,3-benzothiazol-2-yl)-N-[2-(cyclopropylmethoxy)ethyl]ethanamine
CID 103782827

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-(4,4-dimethoxycyclohexyl)ethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-(4,4-dimethoxycyclohexyl)ethanamine (CID 83976239) is 2-(1,3-benzothiazol-2-yl)-2-(4,4-dimethoxycyclohexyl)ethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-(4,4-dimethoxycyclohexyl)ethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-(4,4-dimethoxycyclohexyl)ethanamine is COC1(OC)CCC(C(CN)c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-(4,4-dimethoxycyclohexyl)ethanamine?
The InChIKey is RELUKKWCQUKKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-20-17(21-2)9-7-12(8-10-17)13(11-18)16-19-14-5-3-4-6-15(14)22-16/h3-6,12-13H,7-11,18H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-(4,4-dimethoxycyclohexyl)ethanamine?
2-(1,3-benzothiazol-2-yl)-2-(4,4-dimethoxycyclohexyl)ethanamine has a molecular weight of 320.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-(4,4-dimethoxycyclohexyl)ethanamine is sourced from PubChem (CID 83976239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).