4-[2-(1,2-benzoxazol-3-yl)ethyl]-N-(4-tert-butylphenyl)-1,3-thiazole-5-carboxamide

C23H23N3O2S — CID 23644834

IUPAC4-[2-(1,2-benzoxazol-3-yl)ethyl]-N-(4-tert-butylphenyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2scnc2CCc2noc3ccccc23)cc1
InChIInChI=1S/C23H23N3O2S/c1-23(2,3)15-8-10-16(11-9-15)25-22(27)21-19(24-14-29-21)13-12-18-17-6-4-5-7-20(17)28-26-18/h4-11,14H,12-13H2,1-3H3,(H,25,27)
InChIKeyAMQHAFRDASCEOX-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.62
Rot. Bonds5

About 4-[2-(1,2-benzoxazol-3-yl)ethyl]-N-(4-tert-butylphenyl)-1,3-thiazole-5-carboxamide

4-[2-(1,2-benzoxazol-3-yl)ethyl]-N-(4-tert-butylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 23644834) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 4-[2-(1,2-benzoxazol-3-yl)ethyl]-N-(4-tert-butylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-[2-(1,2-benzoxazol-3-yl)ethyl]-N-(4-tert-butylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID23644834
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name4-[2-(1,2-benzoxazol-3-yl)ethyl]-N-(4-tert-butylphenyl)-1,3-thiazole-5-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2scnc2CCc2noc3ccccc23)cc1
InChIInChI=1S/C23H23N3O2S/c1-23(2,3)15-8-10-16(11-9-15)25-22(27)21-19(24-14-29-21)13-12-18-17-6-4-5-7-20(17)28-26-18/h4-11,14H,12-13H2,1-3H3,(H,25,27)
InChIKeyAMQHAFRDASCEOX-UHFFFAOYSA-N
XLogP5.62
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2-benzoxazol-3-yl)ethyl]-N-(4-tert-butylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-[2-(1,2-benzoxazol-3-yl)ethyl]-N-(4-tert-butylphenyl)-1,3-thiazole-5-carboxamide (CID 23644834) is 4-[2-(1,2-benzoxazol-3-yl)ethyl]-N-(4-tert-butylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-[2-(1,2-benzoxazol-3-yl)ethyl]-N-(4-tert-butylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-[2-(1,2-benzoxazol-3-yl)ethyl]-N-(4-tert-butylphenyl)-1,3-thiazole-5-carboxamide is CC(C)(C)c1ccc(NC(=O)c2scnc2CCc2noc3ccccc23)cc1.
What is the InChIKey of 4-[2-(1,2-benzoxazol-3-yl)ethyl]-N-(4-tert-butylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is AMQHAFRDASCEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-23(2,3)15-8-10-16(11-9-15)25-22(27)21-19(24-14-29-21)13-12-18-17-6-4-5-7-20(17)28-26-18/h4-11,14H,12-13H2,1-3H3,(H,25,27).
What are the key properties of 4-[2-(1,2-benzoxazol-3-yl)ethyl]-N-(4-tert-butylphenyl)-1,3-thiazole-5-carboxamide?
4-[2-(1,2-benzoxazol-3-yl)ethyl]-N-(4-tert-butylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2-benzoxazol-3-yl)ethyl]-N-(4-tert-butylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 23644834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).