3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C22H18ClN3OS — CID 40694363

IUPAC3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(C)c2nc(N(Cc3cccnc3)C(=O)c3cccc(Cl)c3)sc2c1
InChIInChI=1S/C22H18ClN3OS/c1-14-9-15(2)20-19(10-14)28-22(25-20)26(13-16-5-4-8-24-12-16)21(27)17-6-3-7-18(23)11-17/h3-12H,13H2,1-2H3
InChIKeyOPMVBVFLSYGHGA-UHFFFAOYSA-N
MW407.93 g/mol
LogP5.81
Rot. Bonds4

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

3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40694363) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is 3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID40694363
Molecular FormulaC22H18ClN3OS
Molecular Weight407.93 g/mol
Exact Mass407.09
IUPAC Name3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(C)c2nc(N(Cc3cccnc3)C(=O)c3cccc(Cl)c3)sc2c1
InChIInChI=1S/C22H18ClN3OS/c1-14-9-15(2)20-19(10-14)28-22(25-20)26(13-16-5-4-8-24-12-16)21(27)17-6-3-7-18(23)11-17/h3-12H,13H2,1-2H3
InChIKeyOPMVBVFLSYGHGA-UHFFFAOYSA-N
XLogP5.81
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319145
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 40508327
4-tert-butyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995908
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319502
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319505
5-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 43967001
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 40508337
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)quinoxaline-6-carboxamide
CID 43968287
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40995852
2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995860
N-benzyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7917960
3-chloro-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983663

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 40694363) is 3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is Cc1cc(C)c2nc(N(Cc3cccnc3)C(=O)c3cccc(Cl)c3)sc2c1.
What is the InChIKey of 3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is OPMVBVFLSYGHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3OS/c1-14-9-15(2)20-19(10-14)28-22(25-20)26(13-16-5-4-8-24-12-16)21(27)17-6-3-7-18(23)11-17/h3-12H,13H2,1-2H3.
What are the key properties of 3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 407.93 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40694363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).