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

C22H18ClN3O3S2 — CID 41319505

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(Cl)cc2sc(N(Cc3cccnc3)C(=O)c3cccc(S(C)(=O)=O)c3)nc12
InChIInChI=1S/C22H18ClN3O3S2/c1-14-9-17(23)11-19-20(14)25-22(30-19)26(13-15-5-4-8-24-12-15)21(27)16-6-3-7-18(10-16)31(2,28)29/h3-12H,13H2,1-2H3
InChIKeyADQVBMQBQUBLOP-UHFFFAOYSA-N
MW471.99 g/mol
LogP4.90
Rot. Bonds5

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

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 41319505) has the molecular formula C22H18ClN3O3S2 and a molecular weight of 471.99 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID41319505
Molecular FormulaC22H18ClN3O3S2
Molecular Weight471.99 g/mol
Exact Mass471.05
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(Cl)cc2sc(N(Cc3cccnc3)C(=O)c3cccc(S(C)(=O)=O)c3)nc12
InChIInChI=1S/C22H18ClN3O3S2/c1-14-9-17(23)11-19-20(14)25-22(30-19)26(13-15-5-4-8-24-12-15)21(27)16-6-3-7-18(10-16)31(2,28)29/h3-12H,13H2,1-2H3
InChIKeyADQVBMQBQUBLOP-UHFFFAOYSA-N
XLogP4.90
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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)-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)-N-[2-(dimethylamino)ethyl]-3-methylsulfonylbenzamide
CID 25319124
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)-2-(4-chlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)acetamide
CID 41319496
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319517
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-phenyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 43968285
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319190
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 41319145

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide (CID 41319505) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide is Cc1cc(Cl)cc2sc(N(Cc3cccnc3)C(=O)c3cccc(S(C)(=O)=O)c3)nc12.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is ADQVBMQBQUBLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S2/c1-14-9-17(23)11-19-20(14)25-22(30-19)26(13-15-5-4-8-24-12-15)21(27)16-6-3-7-18(10-16)31(2,28)29/h3-12H,13H2,1-2H3.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 471.99 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 41319505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).