4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine

C14H19N3OS — CID 175835761

IUPAC4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine
SMILESNc1nc2c(OCCCN3CCCC3)cccc2s1
InChIInChI=1S/C14H19N3OS/c15-14-16-13-11(5-3-6-12(13)19-14)18-10-4-9-17-7-1-2-8-17/h3,5-6H,1-2,4,7-10H2,(H2,15,16)
InChIKeyXFTKGBUQVVIWFL-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.74
Rot. Bonds5

About 4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine

4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine (PubChem CID 175835761) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine
PubChem CID175835761
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine
SMILESNc1nc2c(OCCCN3CCCC3)cccc2s1
InChIInChI=1S/C14H19N3OS/c15-14-16-13-11(5-3-6-12(13)19-14)18-10-4-9-17-7-1-2-8-17/h3,5-6H,1-2,4,7-10H2,(H2,15,16)
InChIKeyXFTKGBUQVVIWFL-UHFFFAOYSA-N
XLogP2.74
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]-1,3-benzothiazol-2-amine;hydrochloride
CID 87678247
methane;1-(5-naphthalen-1-yloxypentyl)pyrrolidine
CID 160697643
[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 113276578
4-[2-(2-piperidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazol-2-amine
CID 11720251
3-(3-pyrrolidin-1-ylpropoxy)quinolin-2-amine
CID 175884266
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
1-(4-naphthalen-1-yloxybutyl)azepane
CID 2195259
4-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-amine
CID 163922043
[2-(3-piperidin-1-ylpropoxy)phenyl]methylidenehydrazine
CID 168530377
1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
1-[6-[(3-bromo-1-benzothiophen-4-yl)oxy]hexyl]pyrrolidine
CID 19431737
2-[2-(azocan-1-yl)ethoxy]aniline
CID 43174279

Frequently Asked Questions

What is the IUPAC name of 4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine?
The IUPAC name of 4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine (CID 175835761) is 4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine is Nc1nc2c(OCCCN3CCCC3)cccc2s1.
What is the InChIKey of 4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine?
The InChIKey is XFTKGBUQVVIWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c15-14-16-13-11(5-3-6-12(13)19-14)18-10-4-9-17-7-1-2-8-17/h3,5-6H,1-2,4,7-10H2,(H2,15,16).
What are the key properties of 4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine?
4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine has a molecular weight of 277.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 175835761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).