N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide

C22H18FN3OS — CID 18572608

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccccc3F)nc2c1C
InChIInChI=1S/C22H18FN3OS/c1-14-9-10-19-20(15(14)2)25-22(28-19)26(13-16-6-5-11-24-12-16)21(27)17-7-3-4-8-18(17)23/h3-12H,13H2,1-2H3
InChIKeyHTZXKINLMBPVRS-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.29
Rot. Bonds4

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 18572608) has the molecular formula C22H18FN3OS and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
PubChem CID18572608
Molecular FormulaC22H18FN3OS
Molecular Weight391.47 g/mol
Exact Mass391.12
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccccc3F)nc2c1C
InChIInChI=1S/C22H18FN3OS/c1-14-9-10-19-20(15(14)2)25-22(28-19)26(13-16-6-5-11-24-12-16)21(27)17-7-3-4-8-18(17)23/h3-12H,13H2,1-2H3
InChIKeyHTZXKINLMBPVRS-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

Analyze N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-3-ylmethyl)benzamide
CID 43966550
4-bromo-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995785
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-oxo-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
CID 40995809
5-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 40694349
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,2-diphenyl-N-(pyridin-3-ylmethyl)acetamide
CID 40995823
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 18572551
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 40508313
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 18582530
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 43966915
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-oxo-N-(pyridin-3-ylmethyl)chromene-2-carboxamide
CID 40996261
N-benzyl-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrazine-2-carboxamide
CID 30733820
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 41106921

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide (CID 18572608) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide is Cc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccccc3F)nc2c1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is HTZXKINLMBPVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3OS/c1-14-9-10-19-20(15(14)2)25-22(28-19)26(13-16-6-5-11-24-12-16)21(27)17-7-3-4-8-18(17)23/h3-12H,13H2,1-2H3.
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-fluoro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 18572608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).