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

C22H18ClN3OS2 — CID 41319404

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCSc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C)cc(Cl)cc3s2)c1
InChIInChI=1S/C22H18ClN3OS2/c1-14-10-16(23)12-19-20(14)25-22(29-19)26(13-17-7-3-4-9-24-17)21(27)15-6-5-8-18(11-15)28-2/h3-12H,13H2,1-2H3
InChIKeyCPQXIUDIXDBUEO-UHFFFAOYSA-N
MW439.99 g/mol
LogP6.22
Rot. Bonds5

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

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41319404) has the molecular formula C22H18ClN3OS2 and a molecular weight of 439.99 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41319404
Molecular FormulaC22H18ClN3OS2
Molecular Weight439.99 g/mol
Exact Mass439.06
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCSc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C)cc(Cl)cc3s2)c1
InChIInChI=1S/C22H18ClN3OS2/c1-14-10-16(23)12-19-20(14)25-22(29-19)26(13-17-7-3-4-9-24-17)21(27)15-6-5-8-18(11-15)28-2/h3-12H,13H2,1-2H3
InChIKeyCPQXIUDIXDBUEO-UHFFFAOYSA-N
XLogP6.22
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 40697594
3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41319329
3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988430
4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41319323
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319502
3-butoxy-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41319363
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41127082
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41319321
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41319337
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986040
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 41319411
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519367

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide (CID 41319404) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide is CSc1cccc(C(=O)N(Cc2ccccn2)c2nc3c(C)cc(Cl)cc3s2)c1.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is CPQXIUDIXDBUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3OS2/c1-14-10-16(23)12-19-20(14)25-22(29-19)26(13-17-7-3-4-9-24-17)21(27)15-6-5-8-18(11-15)28-2/h3-12H,13H2,1-2H3.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 439.99 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41319404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).