6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine

C21H22N4O3S — CID 89498428

IUPAC6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine
SMILESCOc1cc2ncn(Cc3ccc4nc(NC5CCOC5)sc4c3)c2cc1OC
InChIInChI=1S/C21H22N4O3S/c1-26-18-8-16-17(9-19(18)27-2)25(12-22-16)10-13-3-4-15-20(7-13)29-21(24-15)23-14-5-6-28-11-14/h3-4,7-9,12,14H,5-6,10-11H2,1-2H3,(H,23,24)
InChIKeyNHLXSNCLUZHAJN-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.91
Rot. Bonds6

About 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine

6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine (PubChem CID 89498428) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine
PubChem CID89498428
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine
SMILESCOc1cc2ncn(Cc3ccc4nc(NC5CCOC5)sc4c3)c2cc1OC
InChIInChI=1S/C21H22N4O3S/c1-26-18-8-16-17(9-19(18)27-2)25(12-22-16)10-13-3-4-15-20(7-13)29-21(24-15)23-14-5-6-28-11-14/h3-4,7-9,12,14H,5-6,10-11H2,1-2H3,(H,23,24)
InChIKeyNHLXSNCLUZHAJN-UHFFFAOYSA-N
XLogP3.91
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine
CID 71549309
N-(cyclohexylmethyl)-6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-amine
CID 71549589
6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-phenyl-1,3-benzothiazol-2-amine
CID 71549587
N-cyclohexyl-6-[[5-(oxetan-3-yloxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine
CID 126761060
3-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]-6-methoxybenzimidazole-5-carbonitrile
CID 78108173
6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine
CID 71549588
(1R,2R)-1-[[6-[(5-bromo-6-methoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 71550271
6-methyl-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine
CID 80713313
2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89499106
(E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid
CID 126761159
2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 172729704
2-[[6-[[5-(2-hydroxyethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89498779

Frequently Asked Questions

What is the IUPAC name of 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine (CID 89498428) is 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine is COc1cc2ncn(Cc3ccc4nc(NC5CCOC5)sc4c3)c2cc1OC.
What is the InChIKey of 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine?
The InChIKey is NHLXSNCLUZHAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-26-18-8-16-17(9-19(18)27-2)25(12-22-16)10-13-3-4-15-20(7-13)29-21(24-15)23-14-5-6-28-11-14/h3-4,7-9,12,14H,5-6,10-11H2,1-2H3,(H,23,24).
What are the key properties of 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine?
6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine has a molecular weight of 410.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(oxolan-3-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 89498428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).