N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine

C15H18N4O2S — CID 6539206

IUPACN-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
SMILESCOc1cc2nc(NCCCn3ccnc3)sc2cc1OC
InChIInChI=1S/C15H18N4O2S/c1-20-12-8-11-14(9-13(12)21-2)22-15(18-11)17-4-3-6-19-7-5-16-10-19/h5,7-10H,3-4,6H2,1-2H3,(H,17,18)
InChIKeySHJILGRDUFMVAB-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.01
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine

N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine (PubChem CID 6539206) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
PubChem CID6539206
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC NameN-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
SMILESCOc1cc2nc(NCCCn3ccnc3)sc2cc1OC
InChIInChI=1S/C15H18N4O2S/c1-20-12-8-11-14(9-13(12)21-2)22-15(18-11)17-4-3-6-19-7-5-16-10-19/h5,7-10H,3-4,6H2,1-2H3,(H,17,18)
InChIKeySHJILGRDUFMVAB-UHFFFAOYSA-N
XLogP3.01
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine (CID 6539206) is N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine is COc1cc2nc(NCCCn3ccnc3)sc2cc1OC.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine?
The InChIKey is SHJILGRDUFMVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-20-12-8-11-14(9-13(12)21-2)22-15(18-11)17-4-3-6-19-7-5-16-10-19/h5,7-10H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine?
N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine has a molecular weight of 318.40 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-5,6-dimethoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 6539206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).