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

C26H27N3OS — CID 41055400

IUPAC4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCCc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(C(C)(C)C)cc3)nc12
InChIInChI=1S/C26H27N3OS/c1-5-18-9-8-11-22-23(18)28-25(31-22)29(17-21-10-6-7-16-27-21)24(30)19-12-14-20(15-13-19)26(2,3)4/h6-16H,5,17H2,1-4H3
InChIKeyWEDNCOXRTJENDF-UHFFFAOYSA-N
MW429.59 g/mol
LogP6.40
Rot. Bonds5

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

4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41055400) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41055400
Molecular FormulaC26H27N3OS
Molecular Weight429.59 g/mol
Exact Mass429.19
IUPAC Name4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCCc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(C(C)(C)C)cc3)nc12
InChIInChI=1S/C26H27N3OS/c1-5-18-9-8-11-22-23(18)28-25(31-22)29(17-21-10-6-7-16-27-21)24(30)19-12-14-20(15-13-19)26(2,3)4/h6-16H,5,17H2,1-4H3
InChIKeyWEDNCOXRTJENDF-UHFFFAOYSA-N
XLogP6.40
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 43986025
4-(dimethylamino)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 40519158
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
CID 41055404
4-(dimethylsulfamoyl)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055374
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40519152
N-(4-ethyl-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 43987198
5-chloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 40698059
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 40697587
N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1H-indole-3-carboxamide
CID 43987200
N-(4-ethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 16831092
2,5-dichloro-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055381
4-tert-butyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056536

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41055400) is 4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(C(C)(C)C)cc3)nc12.
What is the InChIKey of 4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is WEDNCOXRTJENDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS/c1-5-18-9-8-11-22-23(18)28-25(31-22)29(17-21-10-6-7-16-27-21)24(30)19-12-14-20(15-13-19)26(2,3)4/h6-16H,5,17H2,1-4H3.
What are the key properties of 4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 429.59 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41055400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).