2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylacetamide

C29H28N4O3S — CID 58156278

IUPAC2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylacetamide
SMILESCc1nc2cc(CC(=O)c3ccc4nc(-c5c(C)cc(OCC(=O)N(C)C)cc5C)[nH]c4c3)ccc2s1
InChIInChI=1S/C29H28N4O3S/c1-16-10-21(36-15-27(35)33(4)5)11-17(2)28(16)29-31-22-8-7-20(14-23(22)32-29)25(34)13-19-6-9-26-24(12-19)30-18(3)37-26/h6-12,14H,13,15H2,1-5H3,(H,31,32)
InChIKeyVVBGIXNUCSCPEG-UHFFFAOYSA-N
MW512.64 g/mol
LogP5.66
Rot. Bonds7

About 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylacetamide

2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylacetamide (PubChem CID 58156278) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylacetamide
PubChem CID58156278
Molecular FormulaC29H28N4O3S
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC Name2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylacetamide
SMILESCc1nc2cc(CC(=O)c3ccc4nc(-c5c(C)cc(OCC(=O)N(C)C)cc5C)[nH]c4c3)ccc2s1
InChIInChI=1S/C29H28N4O3S/c1-16-10-21(36-15-27(35)33(4)5)11-17(2)28(16)29-31-22-8-7-20(14-23(22)32-29)25(34)13-19-6-9-26-24(12-19)30-18(3)37-26/h6-12,14H,13,15H2,1-5H3,(H,31,32)
InChIKeyVVBGIXNUCSCPEG-UHFFFAOYSA-N
XLogP5.66
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylacetamide (CID 58156278) is 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylacetamide is Cc1nc2cc(CC(=O)c3ccc4nc(-c5c(C)cc(OCC(=O)N(C)C)cc5C)[nH]c4c3)ccc2s1.
What is the InChIKey of 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is VVBGIXNUCSCPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-16-10-21(36-15-27(35)33(4)5)11-17(2)28(16)29-31-22-8-7-20(14-23(22)32-29)25(34)13-19-6-9-26-24(12-19)30-18(3)37-26/h6-12,14H,13,15H2,1-5H3,(H,31,32).
What are the key properties of 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylacetamide?
2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 512.64 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 58156278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).