3-[5-[(3-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide

C29H26N6O4 — CID 24880836

IUPAC3-[5-[(3-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C#N)cc(N3CCOCC3)c2)cc1-c1cc(C(=O)NCc2ccccn2)on1
InChIInChI=1S/C29H26N6O4/c1-19-5-6-22(33-28(36)21-12-20(17-30)13-24(14-21)35-8-10-38-11-9-35)15-25(19)26-16-27(39-34-26)29(37)32-18-23-4-2-3-7-31-23/h2-7,12-16H,8-11,18H2,1H3,(H,32,37)(H,33,36)
InChIKeyMJIJABSQBLCKKR-UHFFFAOYSA-N
MW522.57 g/mol
LogP3.94
Rot. Bonds7

About 3-[5-[(3-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide

3-[5-[(3-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide (PubChem CID 24880836) has the molecular formula C29H26N6O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is 3-[5-[(3-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[5-[(3-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
PubChem CID24880836
Molecular FormulaC29H26N6O4
Molecular Weight522.57 g/mol
Exact Mass522.20
IUPAC Name3-[5-[(3-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C#N)cc(N3CCOCC3)c2)cc1-c1cc(C(=O)NCc2ccccn2)on1
InChIInChI=1S/C29H26N6O4/c1-19-5-6-22(33-28(36)21-12-20(17-30)13-24(14-21)35-8-10-38-11-9-35)15-25(19)26-16-27(39-34-26)29(37)32-18-23-4-2-3-7-31-23/h2-7,12-16H,8-11,18H2,1H3,(H,32,37)(H,33,36)
InChIKeyMJIJABSQBLCKKR-UHFFFAOYSA-N
XLogP3.94
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[5-[(3-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide (CID 24880836) is 3-[5-[(3-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[5-[(3-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[5-[(3-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide is Cc1ccc(NC(=O)c2cc(C#N)cc(N3CCOCC3)c2)cc1-c1cc(C(=O)NCc2ccccn2)on1.
What is the InChIKey of 3-[5-[(3-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide?
The InChIKey is MJIJABSQBLCKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O4/c1-19-5-6-22(33-28(36)21-12-20(17-30)13-24(14-21)35-8-10-38-11-9-35)15-25(19)26-16-27(39-34-26)29(37)32-18-23-4-2-3-7-31-23/h2-7,12-16H,8-11,18H2,1H3,(H,32,37)(H,33,36).
What are the key properties of 3-[5-[(3-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide?
3-[5-[(3-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methylphenyl]-N-(pyridin-2-ylmethyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 24880836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).