N-(3-imidazol-1-ylpropyl)-4-methoxy-7-methyl-1,3-benzothiazol-2-amine

C15H18N4OS — CID 45496435

IUPACN-(3-imidazol-1-ylpropyl)-4-methoxy-7-methyl-1,3-benzothiazol-2-amine
SMILESCOc1ccc(C)c2sc(NCCCn3ccnc3)nc12
InChIInChI=1S/C15H18N4OS/c1-11-4-5-12(20-2)13-14(11)21-15(18-13)17-6-3-8-19-9-7-16-10-19/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyUVHZSTQESLUFJM-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.31
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-4-methoxy-7-methyl-1,3-benzothiazol-2-amine

N-(3-imidazol-1-ylpropyl)-4-methoxy-7-methyl-1,3-benzothiazol-2-amine (PubChem CID 45496435) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-methoxy-7-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-methoxy-7-methyl-1,3-benzothiazol-2-amine
PubChem CID45496435
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-methoxy-7-methyl-1,3-benzothiazol-2-amine
SMILESCOc1ccc(C)c2sc(NCCCn3ccnc3)nc12
InChIInChI=1S/C15H18N4OS/c1-11-4-5-12(20-2)13-14(11)21-15(18-13)17-6-3-8-19-9-7-16-10-19/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyUVHZSTQESLUFJM-UHFFFAOYSA-N
XLogP3.31
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
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 N-(3-imidazol-1-ylpropyl)-4-methoxy-7-methyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-methoxy-7-methyl-1,3-benzothiazol-2-amine (CID 45496435) is N-(3-imidazol-1-ylpropyl)-4-methoxy-7-methyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-methoxy-7-methyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-methoxy-7-methyl-1,3-benzothiazol-2-amine is COc1ccc(C)c2sc(NCCCn3ccnc3)nc12.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-methoxy-7-methyl-1,3-benzothiazol-2-amine?
The InChIKey is UVHZSTQESLUFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-11-4-5-12(20-2)13-14(11)21-15(18-13)17-6-3-8-19-9-7-16-10-19/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,18).
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-methoxy-7-methyl-1,3-benzothiazol-2-amine?
N-(3-imidazol-1-ylpropyl)-4-methoxy-7-methyl-1,3-benzothiazol-2-amine has a molecular weight of 302.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4-methoxy-7-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 45496435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).