2-(3,4-dimethoxypyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C13H21N3O2S — CID 103540256

IUPAC2-(3,4-dimethoxypyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCOC1CN(c2nc3c(s2)CCCC3N)CC1OC
InChIInChI=1S/C13H21N3O2S/c1-17-9-6-16(7-10(9)18-2)13-15-12-8(14)4-3-5-11(12)19-13/h8-10H,3-7,14H2,1-2H3
InChIKeyCMCQGFZBQBZTTI-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.33
Rot. Bonds3

About 2-(3,4-dimethoxypyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

2-(3,4-dimethoxypyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 103540256) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-(3,4-dimethoxypyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-(3,4-dimethoxypyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID103540256
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-(3,4-dimethoxypyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCOC1CN(c2nc3c(s2)CCCC3N)CC1OC
InChIInChI=1S/C13H21N3O2S/c1-17-9-6-16(7-10(9)18-2)13-15-12-8(14)4-3-5-11(12)19-13/h8-10H,3-7,14H2,1-2H3
InChIKeyCMCQGFZBQBZTTI-UHFFFAOYSA-N
XLogP1.33
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,6-dimethylthiomorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64977637
2-(4-tert-butylpiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64977276
2-(1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64977300
2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64977699
2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976803
[4-cyclopropyl-2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-5-yl]methanamine
CID 103540374
2-(3-methoxypiperidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 102968473
4-(4-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-methylpiperazin-2-one
CID 64977727
1-[2-(3,4-dimethoxypyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 103540244
2-cyclobutyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64984478
2-(2-methylcyclopropyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 65420210
2-cyclooctyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 80610124

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxypyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-(3,4-dimethoxypyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 103540256) is 2-(3,4-dimethoxypyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-(3,4-dimethoxypyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-(3,4-dimethoxypyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is COC1CN(c2nc3c(s2)CCCC3N)CC1OC.
What is the InChIKey of 2-(3,4-dimethoxypyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is CMCQGFZBQBZTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-17-9-6-16(7-10(9)18-2)13-15-12-8(14)4-3-5-11(12)19-13/h8-10H,3-7,14H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxypyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-(3,4-dimethoxypyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 283.40 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxypyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 103540256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).