N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide

C21H13ClN4OS2 — CID 40983592

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(c1ccc2ncsc2c1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H13ClN4OS2/c22-15-4-1-5-17-19(15)25-21(29-17)26(11-13-3-2-8-23-10-13)20(27)14-6-7-16-18(9-14)28-12-24-16/h1-10,12H,11H2
InChIKeySMEOFURZOZVORV-UHFFFAOYSA-N
MW436.95 g/mol
LogP5.80
Rot. Bonds4

About N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide

N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 40983592) has the molecular formula C21H13ClN4OS2 and a molecular weight of 436.95 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
PubChem CID40983592
Molecular FormulaC21H13ClN4OS2
Molecular Weight436.95 g/mol
Exact Mass436.02
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(c1ccc2ncsc2c1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C21H13ClN4OS2/c22-15-4-1-5-17-19(15)25-21(29-17)26(11-13-3-2-8-23-10-13)20(27)14-6-7-16-18(9-14)28-12-24-16/h1-10,12H,11H2
InChIKeySMEOFURZOZVORV-UHFFFAOYSA-N
XLogP5.80
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.95
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 40983232
N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 40983295
2,5-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983555
2,4-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983545
N-(4-chloro-1,3-benzothiazol-2-yl)-1-methyl-N-(pyridin-3-ylmethyl)imidazole-2-carboxamide
CID 43967505
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 40983556
N-(4-chloro-1,3-benzothiazol-2-yl)-4-[cyclopropyl(methyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 41364436
4-[bis(prop-2-enyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966129
3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40694363
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)quinoxaline-6-carboxamide
CID 43968287
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967313
3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508102

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide (CID 40983592) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide is O=C(c1ccc2ncsc2c1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is SMEOFURZOZVORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4OS2/c22-15-4-1-5-17-19(15)25-21(29-17)26(11-13-3-2-8-23-10-13)20(27)14-6-7-16-18(9-14)28-12-24-16/h1-10,12H,11H2.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 436.95 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 40983592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).