N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

C15H23N3OS — CID 106049325

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCOc1ccc2nc(NCCCN(C)C(C)C)sc2c1
InChIInChI=1S/C15H23N3OS/c1-11(2)18(3)9-5-8-16-15-17-13-7-6-12(19-4)10-14(13)20-15/h6-7,10-11H,5,8-9H2,1-4H3,(H,16,17)
InChIKeyZGNWHCKFSWWXGQ-UHFFFAOYSA-N
MW293.44 g/mol
LogP3.45
Rot. Bonds7

About N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 106049325) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
PubChem CID106049325
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCOc1ccc2nc(NCCCN(C)C(C)C)sc2c1
InChIInChI=1S/C15H23N3OS/c1-11(2)18(3)9-5-8-16-15-17-13-7-6-12(19-4)10-14(13)20-15/h6-7,10-11H,5,8-9H2,1-4H3,(H,16,17)
InChIKeyZGNWHCKFSWWXGQ-UHFFFAOYSA-N
XLogP3.45
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 53.45
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

N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 79512590
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106049323
6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine
CID 79518809
N'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
CID 79142175
methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate
CID 79518052
6-methoxy-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 78908950
N-(2-cyclopentylethyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79519168
N-[2-(5-chlorothiophen-2-yl)ethyl]-6-methoxy-1,3-benzothiazol-2-amine
CID 106049337
N'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine
CID 106049330
4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193020
N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191696
6-methoxy-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106406315

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (CID 106049325) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is COc1ccc2nc(NCCCN(C)C(C)C)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is ZGNWHCKFSWWXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-11(2)18(3)9-5-8-16-15-17-13-7-6-12(19-4)10-14(13)20-15/h6-7,10-11H,5,8-9H2,1-4H3,(H,16,17).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 293.44 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 106049325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).