2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C22H17ClFN3O2S — CID 43967868

IUPAC2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(F)cc3Cl)nc12
InChIInChI=1S/C22H17ClFN3O2S/c1-13-5-8-18(29-2)19-20(13)30-22(26-19)27(12-14-4-3-9-25-11-14)21(28)16-7-6-15(24)10-17(16)23/h3-11H,12H2,1-2H3
InChIKeyQYXIWXTVQLMKCR-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.65
Rot. Bonds5

About 2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide

2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43967868) has the molecular formula C22H17ClFN3O2S and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID43967868
Molecular FormulaC22H17ClFN3O2S
Molecular Weight441.92 g/mol
Exact Mass441.07
IUPAC Name2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(F)cc3Cl)nc12
InChIInChI=1S/C22H17ClFN3O2S/c1-13-5-8-18(29-2)19-20(13)30-22(26-19)27(12-14-4-3-9-25-11-14)21(28)16-7-6-15(24)10-17(16)23/h3-11H,12H2,1-2H3
InChIKeyQYXIWXTVQLMKCR-UHFFFAOYSA-N
XLogP5.65
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 43967841
2,5-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996119
3,5-dimethoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996027
2-chloro-N-[3-(dimethylamino)propyl]-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43965197
4-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40508358
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-3-ylmethyl)benzamide
CID 18572640
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 40508365
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 16802787
2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 41340941
3-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996025
5-bromo-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 18572630
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-iodo-N-(pyridin-3-ylmethyl)benzamide
CID 43995120

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 43967868) is 2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(F)cc3Cl)nc12.
What is the InChIKey of 2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is QYXIWXTVQLMKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2S/c1-13-5-8-18(29-2)19-20(13)30-22(26-19)27(12-14-4-3-9-25-11-14)21(28)16-7-6-15(24)10-17(16)23/h3-11H,12H2,1-2H3.
What are the key properties of 2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 441.92 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43967868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).