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

C22H18ClN3OS2 — CID 41319502

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCSc1cccc(C(=O)N(Cc2cccnc2)c2nc3c(C)cc(Cl)cc3s2)c1
InChIInChI=1S/C22H18ClN3OS2/c1-14-9-17(23)11-19-20(14)25-22(29-19)26(13-15-5-4-8-24-12-15)21(27)16-6-3-7-18(10-16)28-2/h3-12H,13H2,1-2H3
InChIKeyVHZQVGNNXSHVDK-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-3-ylmethyl)benzamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 41319502) 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-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID41319502
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-3-ylmethyl)benzamide
SMILESCSc1cccc(C(=O)N(Cc2cccnc2)c2nc3c(C)cc(Cl)cc3s2)c1
InChIInChI=1S/C22H18ClN3OS2/c1-14-9-17(23)11-19-20(14)25-22(29-19)26(13-15-5-4-8-24-12-15)21(27)16-6-3-7-18(10-16)28-2/h3-12H,13H2,1-2H3
InChIKeyVHZQVGNNXSHVDK-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-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319505
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)quinoxaline-6-carboxamide
CID 43968287
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)-3-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41319404
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319145
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 43968301
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 41319443
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)benzamide
CID 41319477
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-methylsulfanylbenzamide;hydrochloride
CID 44932517
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-phenylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 41319484
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-methylsulfanylbenzamide;hydrochloride
CID 44910067
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-phenyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 43968285

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-3-ylmethyl)benzamide (CID 41319502) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-3-ylmethyl)benzamide is CSc1cccc(C(=O)N(Cc2cccnc2)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-3-ylmethyl)benzamide?
The InChIKey is VHZQVGNNXSHVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3OS2/c1-14-9-17(23)11-19-20(14)25-22(29-19)26(13-15-5-4-8-24-12-15)21(27)16-6-3-7-18(10-16)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-3-ylmethyl)benzamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(pyridin-3-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-3-ylmethyl)benzamide is sourced from PubChem (CID 41319502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).