3-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide

C23H17N3O4S — CID 97446285

IUPAC3-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide
SMILESCOc1ccc(-c2nc(-c3noc4ccc(C(=O)NCc5cccs5)cc34)co2)cc1
InChIInChI=1S/C23H17N3O4S/c1-28-16-7-4-14(5-8-16)23-25-19(13-29-23)21-18-11-15(6-9-20(18)30-26-21)22(27)24-12-17-3-2-10-31-17/h2-11,13H,12H2,1H3,(H,24,27)
InChIKeyPGYIWIBSVQKJPC-UHFFFAOYSA-N
MW431.47 g/mol
LogP5.15
Rot. Bonds6

About 3-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide

3-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide (PubChem CID 97446285) has the molecular formula C23H17N3O4S and a molecular weight of 431.47 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide
PubChem CID97446285
Molecular FormulaC23H17N3O4S
Molecular Weight431.47 g/mol
Exact Mass431.09
IUPAC Name3-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide
SMILESCOc1ccc(-c2nc(-c3noc4ccc(C(=O)NCc5cccs5)cc34)co2)cc1
InChIInChI=1S/C23H17N3O4S/c1-28-16-7-4-14(5-8-16)23-25-19(13-29-23)21-18-11-15(6-9-20(18)30-26-21)22(27)24-12-17-3-2-10-31-17/h2-11,13H,12H2,1H3,(H,24,27)
InChIKeyPGYIWIBSVQKJPC-UHFFFAOYSA-N
XLogP5.15
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide?
The IUPAC name of 3-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide (CID 97446285) is 3-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for 3-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide is COc1ccc(-c2nc(-c3noc4ccc(C(=O)NCc5cccs5)cc34)co2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide?
The InChIKey is PGYIWIBSVQKJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4S/c1-28-16-7-4-14(5-8-16)23-25-19(13-29-23)21-18-11-15(6-9-20(18)30-26-21)22(27)24-12-17-3-2-10-31-17/h2-11,13H,12H2,1H3,(H,24,27).
What are the key properties of 3-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide?
3-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 97446285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).