1-[5-(1,3-benzothiazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-N,N-dimethylmethanamine

C44H48N8O2S2 — CID 159004656

IUPAC1-[5-(1,3-benzothiazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1nc2cc(-c3nc4ccccc4s3)ccc2n1C1CCOCC1.CN(C)Cc1nc2cc(-c3nc4ccccc4s3)ccc2n1C1CCOCC1
InChIInChI=1S/2C22H24N4OS/c2*1-25(2)14-21-23-18-13-15(22-24-17-5-3-4-6-20(17)28-22)7-8-19(18)26(21)16-9-11-27-12-10-16/h2*3-8,13,16H,9-12,14H2,1-2H3
InChIKeyJRTQFYAIVHNMJE-UHFFFAOYSA-N
MW785.06 g/mol
LogP9.45
Rot. Bonds8

About 1-[5-(1,3-benzothiazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-N,N-dimethylmethanamine

1-[5-(1,3-benzothiazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-N,N-dimethylmethanamine (PubChem CID 159004656) has the molecular formula C44H48N8O2S2 and a molecular weight of 785.06 g/mol. Its IUPAC name is 1-[5-(1,3-benzothiazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-(1,3-benzothiazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-N,N-dimethylmethanamine
PubChem CID159004656
Molecular FormulaC44H48N8O2S2
Molecular Weight785.06 g/mol
Exact Mass784.33
IUPAC Name1-[5-(1,3-benzothiazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1nc2cc(-c3nc4ccccc4s3)ccc2n1C1CCOCC1.CN(C)Cc1nc2cc(-c3nc4ccccc4s3)ccc2n1C1CCOCC1
InChIInChI=1S/2C22H24N4OS/c2*1-25(2)14-21-23-18-13-15(22-24-17-5-3-4-6-20(17)28-22)7-8-19(18)26(21)16-9-11-27-12-10-16/h2*3-8,13,16H,9-12,14H2,1-2H3
InChIKeyJRTQFYAIVHNMJE-UHFFFAOYSA-N
XLogP9.45
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.06
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzothiazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-(1,3-benzothiazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-N,N-dimethylmethanamine (CID 159004656) is 1-[5-(1,3-benzothiazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-(1,3-benzothiazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-(1,3-benzothiazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-N,N-dimethylmethanamine is CN(C)Cc1nc2cc(-c3nc4ccccc4s3)ccc2n1C1CCOCC1.CN(C)Cc1nc2cc(-c3nc4ccccc4s3)ccc2n1C1CCOCC1.
What is the InChIKey of 1-[5-(1,3-benzothiazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-N,N-dimethylmethanamine?
The InChIKey is JRTQFYAIVHNMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H24N4OS/c2*1-25(2)14-21-23-18-13-15(22-24-17-5-3-4-6-20(17)28-22)7-8-19(18)26(21)16-9-11-27-12-10-16/h2*3-8,13,16H,9-12,14H2,1-2H3.
What are the key properties of 1-[5-(1,3-benzothiazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-N,N-dimethylmethanamine?
1-[5-(1,3-benzothiazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-N,N-dimethylmethanamine has a molecular weight of 785.06 g/mol, XLogP of 9.45, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzothiazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 159004656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).