N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide

C22H18ClN3OS — CID 40699777

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C)ccc(Cl)c3s2)cc1
InChIInChI=1S/C22H18ClN3OS/c1-14-6-9-16(10-7-14)21(27)26(13-17-5-3-4-12-24-17)22-25-19-15(2)8-11-18(23)20(19)28-22/h3-12H,13H2,1-2H3
InChIKeyYZRSPXCIDFBESP-UHFFFAOYSA-N
MW407.93 g/mol
LogP5.81
Rot. Bonds4

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

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 40699777) has the molecular formula C22H18ClN3OS and a molecular weight of 407.93 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
PubChem CID40699777
Molecular FormulaC22H18ClN3OS
Molecular Weight407.93 g/mol
Exact Mass407.09
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C)ccc(Cl)c3s2)cc1
InChIInChI=1S/C22H18ClN3OS/c1-14-6-9-16(10-7-14)21(27)26(13-17-5-3-4-12-24-17)22-25-19-15(2)8-11-18(23)20(19)28-22/h3-12H,13H2,1-2H3
InChIKeyYZRSPXCIDFBESP-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

4-tert-butyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056536
methyl 4-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate
CID 41056528
4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988217
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988240
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18582215
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 43988246
4-[butyl(ethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988239
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-(pyridin-2-ylmethyl)acetamide
CID 41056541
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)butanamide
CID 41087335
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 41117486
5-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40699773
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986039

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide (CID 40699777) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide is Cc1ccc(C(=O)N(Cc2ccccn2)c2nc3c(C)ccc(Cl)c3s2)cc1.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is YZRSPXCIDFBESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3OS/c1-14-6-9-16(10-7-14)21(27)26(13-17-5-3-4-12-24-17)22-25-19-15(2)8-11-18(23)20(19)28-22/h3-12H,13H2,1-2H3.
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-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 N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 40699777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).