methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate

C24H21N3O3S — CID 40995972

IUPACmethyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3cc(C)cc(C)c3s2)cc1
InChIInChI=1S/C24H21N3O3S/c1-15-11-16(2)21-20(12-15)26-24(31-21)27(14-17-5-4-10-25-13-17)22(28)18-6-8-19(9-7-18)23(29)30-3/h4-13H,14H2,1-3H3
InChIKeyTZJSGWWTDAQZFL-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.94
Rot. Bonds5

About methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate

methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate (PubChem CID 40995972) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
PubChem CID40995972
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Namemethyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3cc(C)cc(C)c3s2)cc1
InChIInChI=1S/C24H21N3O3S/c1-15-11-16(2)21-20(12-15)26-24(31-21)27(14-17-5-4-10-25-13-17)22(28)18-6-8-19(9-7-18)23(29)30-3/h4-13H,14H2,1-3H3
InChIKeyTZJSGWWTDAQZFL-UHFFFAOYSA-N
XLogP4.94
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate with MolForge

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Related Compounds

4-acetyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 18572619
4-bromo-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995938
4-tert-butyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995985
4-butoxy-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995947
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 18572617
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 40995950
5-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 40694381
methyl 4-[(6-chloro-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate
CID 40983140
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide
CID 40995992
5-chloro-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 43967002
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966354
N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-9H-xanthene-9-carboxamide
CID 43967347

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate (CID 40995972) is methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3cc(C)cc(C)c3s2)cc1.
What is the InChIKey of methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate?
The InChIKey is TZJSGWWTDAQZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-15-11-16(2)21-20(12-15)26-24(31-21)27(14-17-5-4-10-25-13-17)22(28)18-6-8-19(9-7-18)23(29)30-3/h4-13H,14H2,1-3H3.
What are the key properties of methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate?
methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate has a molecular weight of 431.52 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(pyridin-3-ylmethyl)carbamoyl]benzoate is sourced from PubChem (CID 40995972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).