N-[2-(4-tert-butylphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide

C21H24N2OS — CID 11544868

IUPACN-[2-(4-tert-butylphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide
SMILESCc1nc2cc(C(=O)NCCc3ccc(C(C)(C)C)cc3)ccc2s1
InChIInChI=1S/C21H24N2OS/c1-14-23-18-13-16(7-10-19(18)25-14)20(24)22-12-11-15-5-8-17(9-6-15)21(2,3)4/h5-10,13H,11-12H2,1-4H3,(H,22,24)
InChIKeyBEIKKZDQXMLXJQ-UHFFFAOYSA-N
MW352.50 g/mol
LogP4.87
Rot. Bonds4

About N-[2-(4-tert-butylphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide

N-[2-(4-tert-butylphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide (PubChem CID 11544868) has the molecular formula C21H24N2OS and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide
PubChem CID11544868
Molecular FormulaC21H24N2OS
Molecular Weight352.50 g/mol
Exact Mass352.16
IUPAC NameN-[2-(4-tert-butylphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide
SMILESCc1nc2cc(C(=O)NCCc3ccc(C(C)(C)C)cc3)ccc2s1
InChIInChI=1S/C21H24N2OS/c1-14-23-18-13-16(7-10-19(18)25-14)20(24)22-12-11-15-5-8-17(9-6-15)21(2,3)4/h5-10,13H,11-12H2,1-4H3,(H,22,24)
InChIKeyBEIKKZDQXMLXJQ-UHFFFAOYSA-N
XLogP4.87
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-ethoxyphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide
CID 69472776
N-(2-hydroxyethyl)-2-methyl-1,3-benzothiazole-5-carboxamide
CID 27089017
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide
CID 46823819
N-(2-hydroxyethyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 5210335
2-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-5-carboxamide
CID 69267793
2-methyl-1,3-benzothiazole-5-carbonyl chloride
CID 45077000
2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid
CID 145100847
N-[2-(4-aminophenyl)ethyl]-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide
CID 122182960
N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-1,3-benzothiazole-6-carboxamide
CID 9292042
4-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 16568166
3-(2-methyl-1,3-benzothiazol-5-yl)propanoic acid
CID 82286525
N-ethyl-2-methyl-1,3-benzothiazole-6-carboxamide;molecular hydrogen
CID 155749287

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-[2-(4-tert-butylphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide (CID 11544868) is N-[2-(4-tert-butylphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-[2-(4-tert-butylphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide is Cc1nc2cc(C(=O)NCCc3ccc(C(C)(C)C)cc3)ccc2s1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide?
The InChIKey is BEIKKZDQXMLXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS/c1-14-23-18-13-16(7-10-19(18)25-14)20(24)22-12-11-15-5-8-17(9-6-15)21(2,3)4/h5-10,13H,11-12H2,1-4H3,(H,22,24).
What are the key properties of N-[2-(4-tert-butylphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide?
N-[2-(4-tert-butylphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide has a molecular weight of 352.50 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)ethyl]-2-methyl-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 11544868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).