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

C22H17F2N3OS — CID 40508337

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(C)c2nc(N(Cc3cccnc3)C(=O)c3c(F)cccc3F)sc2c1
InChIInChI=1S/C22H17F2N3OS/c1-13-9-14(2)20-18(10-13)29-22(26-20)27(12-15-5-4-8-25-11-15)21(28)19-16(23)6-3-7-17(19)24/h3-11H,12H2,1-2H3
InChIKeyUQMXEWGKBSBTNJ-UHFFFAOYSA-N
MW409.46 g/mol
LogP5.43
Rot. Bonds4

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

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40508337) has the molecular formula C22H17F2N3OS and a molecular weight of 409.46 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide
PubChem CID40508337
Molecular FormulaC22H17F2N3OS
Molecular Weight409.46 g/mol
Exact Mass409.11
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1cc(C)c2nc(N(Cc3cccnc3)C(=O)c3c(F)cccc3F)sc2c1
InChIInChI=1S/C22H17F2N3OS/c1-13-9-14(2)20-18(10-13)29-22(26-20)27(12-15-5-4-8-25-11-15)21(28)19-16(23)6-3-7-17(19)24/h3-11H,12H2,1-2H3
InChIKeyUQMXEWGKBSBTNJ-UHFFFAOYSA-N
XLogP5.43
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.46
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 40508327
3-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40694363
4-tert-butyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995908
2-bromo-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995860
N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966923
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 40995852
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572551
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319147
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 26842688
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)-2-ethoxy-N-(pyridin-3-ylmethyl)naphthalene-1-carboxamide
CID 43967070
5-chloro-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 43967001

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide (CID 40508337) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide is Cc1cc(C)c2nc(N(Cc3cccnc3)C(=O)c3c(F)cccc3F)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is UQMXEWGKBSBTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3OS/c1-13-9-14(2)20-18(10-13)29-22(26-20)27(12-15-5-4-8-25-11-15)21(28)19-16(23)6-3-7-17(19)24/h3-11H,12H2,1-2H3.
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 409.46 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40508337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).