3-(1,3-benzothiazol-2-yl)-1,1-dimethoxy-N-propylpropan-2-amine

C15H22N2O2S — CID 79819111

IUPAC3-(1,3-benzothiazol-2-yl)-1,1-dimethoxy-N-propylpropan-2-amine
SMILESCCCNC(Cc1nc2ccccc2s1)C(OC)OC
InChIInChI=1S/C15H22N2O2S/c1-4-9-16-12(15(18-2)19-3)10-14-17-11-7-5-6-8-13(11)20-14/h5-8,12,15-16H,4,9-10H2,1-3H3
InChIKeyVYYONMPEHLUKQB-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.83
Rot. Bonds8

About 3-(1,3-benzothiazol-2-yl)-1,1-dimethoxy-N-propylpropan-2-amine

3-(1,3-benzothiazol-2-yl)-1,1-dimethoxy-N-propylpropan-2-amine (PubChem CID 79819111) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1,1-dimethoxy-N-propylpropan-2-amine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1,1-dimethoxy-N-propylpropan-2-amine
PubChem CID79819111
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-1,1-dimethoxy-N-propylpropan-2-amine
SMILESCCCNC(Cc1nc2ccccc2s1)C(OC)OC
InChIInChI=1S/C15H22N2O2S/c1-4-9-16-12(15(18-2)19-3)10-14-17-11-7-5-6-8-13(11)20-14/h5-8,12,15-16H,4,9-10H2,1-3H3
InChIKeyVYYONMPEHLUKQB-UHFFFAOYSA-N
XLogP2.83
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.83
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

[1-(1,3-benzothiazol-2-yl)-3-methoxy-4,4-dimethylpentan-2-yl]hydrazine
CID 105273449
1-(1,3-benzothiazol-2-yl)hexan-2-ylhydrazine
CID 105245702
2-(1,3-benzothiazol-2-yl)-N-ethyl-1-(1-methoxycyclopentyl)ethanamine
CID 104611211
1-(1,3-benzothiazol-2-yl)-N-methylbutan-2-amine
CID 63201773
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
2-(2-chloropentyl)-1,3-benzothiazole
CID 63203228
2-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,3-benzothiazole
CID 66460253
3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol
CID 79818770
1-(1,3-benzothiazol-2-yl)-3-(2-methoxyethylamino)propan-2-ol
CID 79818238
[1-(1,3-benzothiazol-2-yl)-4-methoxybutan-2-yl]hydrazine
CID 105206383
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
1-(1,3-benzothiazol-2-yl)-3-methoxypropan-2-amine
CID 63197747

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1,1-dimethoxy-N-propylpropan-2-amine?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1,1-dimethoxy-N-propylpropan-2-amine (CID 79819111) is 3-(1,3-benzothiazol-2-yl)-1,1-dimethoxy-N-propylpropan-2-amine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1,1-dimethoxy-N-propylpropan-2-amine?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1,1-dimethoxy-N-propylpropan-2-amine is CCCNC(Cc1nc2ccccc2s1)C(OC)OC.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1,1-dimethoxy-N-propylpropan-2-amine?
The InChIKey is VYYONMPEHLUKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-4-9-16-12(15(18-2)19-3)10-14-17-11-7-5-6-8-13(11)20-14/h5-8,12,15-16H,4,9-10H2,1-3H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1,1-dimethoxy-N-propylpropan-2-amine?
3-(1,3-benzothiazol-2-yl)-1,1-dimethoxy-N-propylpropan-2-amine has a molecular weight of 294.42 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1,1-dimethoxy-N-propylpropan-2-amine is sourced from PubChem (CID 79819111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).