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

C22H18FN3OS — CID 18572551

IUPACN-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cccc3s2)c(C)c1
InChIInChI=1S/C22H18FN3OS/c1-14-8-9-17(15(2)11-14)21(27)26(13-16-5-4-10-24-12-16)22-25-20-18(23)6-3-7-19(20)28-22/h3-12H,13H2,1-2H3
InChIKeyAGYIMVLXXXKFHI-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.29
Rot. Bonds4

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

N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 18572551) has the molecular formula C22H18FN3OS and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide
PubChem CID18572551
Molecular FormulaC22H18FN3OS
Molecular Weight391.47 g/mol
Exact Mass391.12
IUPAC NameN-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cccc3s2)c(C)c1
InChIInChI=1S/C22H18FN3OS/c1-14-8-9-17(15(2)11-14)21(27)26(13-16-5-4-10-24-12-16)22-25-20-18(23)6-3-7-19(20)28-22/h3-12H,13H2,1-2H3
InChIKeyAGYIMVLXXXKFHI-UHFFFAOYSA-N
XLogP5.29
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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)-2,6-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 40508337
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 43967535
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 18572608
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 41110601
2-(2,4-dimethylphenyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41318829
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 40508327
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-(pyridin-3-ylmethyl)acetamide
CID 16821548
2,4-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983545
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 43966550
4-(dipropylsulfamoyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983491
5-bromo-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966965

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide (CID 18572551) is N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide is Cc1ccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cccc3s2)c(C)c1.
What is the InChIKey of N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is AGYIMVLXXXKFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3OS/c1-14-8-9-17(15(2)11-14)21(27)26(13-16-5-4-10-24-12-16)22-25-20-18(23)6-3-7-19(20)28-22/h3-12H,13H2,1-2H3.
What are the key properties of N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide?
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 391.47 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 18572551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).