3-[[6-(3-aminopropoxy)-2-methyl-1,3-benzothiazol-5-yl]oxy]propan-1-amine

C14H21N3O2S — CID 59563228

IUPAC3-[[6-(3-aminopropoxy)-2-methyl-1,3-benzothiazol-5-yl]oxy]propan-1-amine
SMILESCc1nc2cc(OCCCN)c(OCCCN)cc2s1
InChIInChI=1S/C14H21N3O2S/c1-10-17-11-8-12(18-6-2-4-15)13(9-14(11)20-10)19-7-3-5-16/h8-9H,2-7,15-16H2,1H3
InChIKeyXYWZCGUAGCFVIE-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.06
Rot. Bonds8

About 3-[[6-(3-aminopropoxy)-2-methyl-1,3-benzothiazol-5-yl]oxy]propan-1-amine

3-[[6-(3-aminopropoxy)-2-methyl-1,3-benzothiazol-5-yl]oxy]propan-1-amine (PubChem CID 59563228) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 3-[[6-(3-aminopropoxy)-2-methyl-1,3-benzothiazol-5-yl]oxy]propan-1-amine.

Molecular Properties

Compound Name3-[[6-(3-aminopropoxy)-2-methyl-1,3-benzothiazol-5-yl]oxy]propan-1-amine
PubChem CID59563228
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name3-[[6-(3-aminopropoxy)-2-methyl-1,3-benzothiazol-5-yl]oxy]propan-1-amine
SMILESCc1nc2cc(OCCCN)c(OCCCN)cc2s1
InChIInChI=1S/C14H21N3O2S/c1-10-17-11-8-12(18-6-2-4-15)13(9-14(11)20-10)19-7-3-5-16/h8-9H,2-7,15-16H2,1H3
InChIKeyXYWZCGUAGCFVIE-UHFFFAOYSA-N
XLogP2.06
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-aminopropoxy)-2-methyl-1,3-benzothiazol-5-yl]oxy]propan-1-amine?
The IUPAC name of 3-[[6-(3-aminopropoxy)-2-methyl-1,3-benzothiazol-5-yl]oxy]propan-1-amine (CID 59563228) is 3-[[6-(3-aminopropoxy)-2-methyl-1,3-benzothiazol-5-yl]oxy]propan-1-amine.
What is the SMILES notation for 3-[[6-(3-aminopropoxy)-2-methyl-1,3-benzothiazol-5-yl]oxy]propan-1-amine?
The canonical SMILES for 3-[[6-(3-aminopropoxy)-2-methyl-1,3-benzothiazol-5-yl]oxy]propan-1-amine is Cc1nc2cc(OCCCN)c(OCCCN)cc2s1.
What is the InChIKey of 3-[[6-(3-aminopropoxy)-2-methyl-1,3-benzothiazol-5-yl]oxy]propan-1-amine?
The InChIKey is XYWZCGUAGCFVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-10-17-11-8-12(18-6-2-4-15)13(9-14(11)20-10)19-7-3-5-16/h8-9H,2-7,15-16H2,1H3.
What are the key properties of 3-[[6-(3-aminopropoxy)-2-methyl-1,3-benzothiazol-5-yl]oxy]propan-1-amine?
3-[[6-(3-aminopropoxy)-2-methyl-1,3-benzothiazol-5-yl]oxy]propan-1-amine has a molecular weight of 295.41 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-aminopropoxy)-2-methyl-1,3-benzothiazol-5-yl]oxy]propan-1-amine is sourced from PubChem (CID 59563228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).