N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide

C23H21N3O2S — CID 40519389

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide
SMILESCOc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C)ccc(C)c3s2)c1
InChIInChI=1S/C23H21N3O2S/c1-15-10-11-16(2)21-20(15)25-23(29-21)26(14-18-8-4-5-12-24-18)22(27)17-7-6-9-19(13-17)28-3/h4-13H,14H2,1-3H3
InChIKeyFVKXWBLMLWLSEQ-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.16
Rot. Bonds5

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 40519389) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide
PubChem CID40519389
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide
SMILESCOc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C)ccc(C)c3s2)c1
InChIInChI=1S/C23H21N3O2S/c1-15-10-11-16(2)21-20(15)25-23(29-21)26(14-18-8-4-5-12-24-18)22(27)17-7-6-9-19(13-17)28-3/h4-13H,14H2,1-3H3
InChIKeyFVKXWBLMLWLSEQ-UHFFFAOYSA-N
XLogP5.16
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41056351
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41056473
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide
CID 40519370
3-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519412
3,5-dimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519126
3,4-difluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986008
3-butoxy-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056401
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056457
2-bromo-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056313
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40519391
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 41055351
N-(2-hydroxyphenyl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide
CID 108755925

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide (CID 40519389) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide is COc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C)ccc(C)c3s2)c1.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is FVKXWBLMLWLSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-15-10-11-16(2)21-20(15)25-23(29-21)26(14-18-8-4-5-12-24-18)22(27)17-7-6-9-19(13-17)28-3/h4-13H,14H2,1-3H3.
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 403.51 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 40519389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).