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

C25H24ClN3OS — CID 41056536

IUPAC4-tert-butyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1ccc(Cl)c2sc(N(Cc3ccccn3)C(=O)c3ccc(C(C)(C)C)cc3)nc12
InChIInChI=1S/C25H24ClN3OS/c1-16-8-13-20(26)22-21(16)28-24(31-22)29(15-19-7-5-6-14-27-19)23(30)17-9-11-18(12-10-17)25(2,3)4/h5-14H,15H2,1-4H3
InChIKeyMBVHITZCHSGMHE-UHFFFAOYSA-N
MW450.01 g/mol
LogP6.80
Rot. Bonds4

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

4-tert-butyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41056536) has the molecular formula C25H24ClN3OS and a molecular weight of 450.01 g/mol. Its IUPAC name is 4-tert-butyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41056536
Molecular FormulaC25H24ClN3OS
Molecular Weight450.01 g/mol
Exact Mass449.13
IUPAC Name4-tert-butyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1ccc(Cl)c2sc(N(Cc3ccccn3)C(=O)c3ccc(C(C)(C)C)cc3)nc12
InChIInChI=1S/C25H24ClN3OS/c1-16-8-13-20(26)22-21(16)28-24(31-22)29(15-19-7-5-6-14-27-19)23(30)17-9-11-18(12-10-17)25(2,3)4/h5-14H,15H2,1-4H3
InChIKeyMBVHITZCHSGMHE-UHFFFAOYSA-N
XLogP6.80
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.01
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 40699777
methyl 4-[(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-(pyridin-2-ylmethyl)carbamoyl]benzoate
CID 41056528
4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988217
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(dibutylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988240
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18582215
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 43988246
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986039
4-[butyl(ethyl)sulfamoyl]-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988239
4-tert-butyl-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056227
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-(pyridin-2-ylmethyl)acetamide
CID 41056541
4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055400
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 41117486

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-tert-butyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41056536) is 4-tert-butyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1ccc(Cl)c2sc(N(Cc3ccccn3)C(=O)c3ccc(C(C)(C)C)cc3)nc12.
What is the InChIKey of 4-tert-butyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is MBVHITZCHSGMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3OS/c1-16-8-13-20(26)22-21(16)28-24(31-22)29(15-19-7-5-6-14-27-19)23(30)17-9-11-18(12-10-17)25(2,3)4/h5-14H,15H2,1-4H3.
What are the key properties of 4-tert-butyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
4-tert-butyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 450.01 g/mol, XLogP of 6.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41056536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).