N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide

C23H21N3O2S — CID 40508313

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1cccc(C(=O)N(Cc2cccnc2)c2nc3c(C)c(C)ccc3s2)c1
InChIInChI=1S/C23H21N3O2S/c1-15-9-10-20-21(16(15)2)25-23(29-20)26(14-17-6-5-11-24-13-17)22(27)18-7-4-8-19(12-18)28-3/h4-13H,14H2,1-3H3
InChIKeyRKYRJORQDQHTQR-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.16
Rot. Bonds5

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40508313) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
PubChem CID40508313
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1cccc(C(=O)N(Cc2cccnc2)c2nc3c(C)c(C)ccc3s2)c1
InChIInChI=1S/C23H21N3O2S/c1-15-9-10-20-21(16(15)2)25-23(29-20)26(14-17-6-5-11-24-13-17)22(27)18-7-4-8-19(12-18)28-3/h4-13H,14H2,1-3H3
InChIKeyRKYRJORQDQHTQR-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

Analyze N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40995783
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 43966550
4-bromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995785
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 41106921
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 18572499
3,4-dimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508208
3,5-dimethoxy-N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995717
3,5-dimethoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 16939233
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 18572608
5-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 40694349
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40996072
3,5-dimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996027

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide (CID 40508313) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide is COc1cccc(C(=O)N(Cc2cccnc2)c2nc3c(C)c(C)ccc3s2)c1.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is RKYRJORQDQHTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-15-9-10-20-21(16(15)2)25-23(29-20)26(14-17-6-5-11-24-13-17)22(27)18-7-4-8-19(12-18)28-3/h4-13H,14H2,1-3H3.
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40508313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).