N-(4-tert-butylphenyl)-N-[(1Z)-2-[2-(3-fluorophenyl)ethylamino]-1-(6-methyl-2,4-dioxo-1H-pyridin-3-ylidene)-2-oxoethyl]-1,3-oxazole-4-carboxamide

C30H29FN4O5 — CID 156906462

About N-(4-tert-butylphenyl)-N-[(1Z)-2-[2-(3-fluorophenyl)ethylamino]-1-(6-methyl-2,4-dioxo-1H-pyridin-3-ylidene)-2-oxoethyl]-1,3-oxazole-4-carboxamide

N-(4-tert-butylphenyl)-N-[(1Z)-2-[2-(3-fluorophenyl)ethylamino]-1-(6-methyl-2,4-dioxo-1H-pyridin-3-ylidene)-2-oxoethyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906462) has the molecular formula C30H29FN4O5 and a molecular weight of 544.58 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[(1Z)-2-[2-(3-fluorophenyl)ethylamino]-1-(6-methyl-2,4-dioxo-1H-pyridin-3-ylidene)-2-oxoethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[(1Z)-2-[2-(3-fluorophenyl)ethylamino]-1-(6-methyl-2,4-dioxo-1H-pyridin-3-ylidene)-2-oxoethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 156906462
• Molecular Formula: C30H29FN4O5
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.21
• IUPAC Name: N-(4-tert-butylphenyl)-N-[(1Z)-2-[2-(3-fluorophenyl)ethylamino]-1-(6-methyl-2,4-dioxo-1H-pyridin-3-ylidene)-2-oxoethyl]-1,3-oxazole-4-carboxamide
• SMILES: CC1=CC(=O)/C(=C(\C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)C(=O)N1
• InChI: InChI=1S/C30H29FN4O5/c1-18-14-24(36)25(27(37)34-18)26(28(38)32-13-12-19-6-5-7-21(31)15-19)35(29(39)23-16-40-17-33-23)22-10-8-20(9-11-22)30(2,3)4/h5-11,14-17H,12-13H2,1-4H3,(H,32,38)(H,34,37)/b26-25-
• InChIKey: JXHDFGCTYFWHDP-QPLCGJKRSA-N
• XLogP: 3.97
• TPSA: 121.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[(1Z)-2-[2-(3-fluorophenyl)ethylamino]-1-(6-methyl-2,4-dioxo-1H-pyridin-3-ylidene)-2-oxoethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[(1Z)-2-[2-(3-fluorophenyl)ethylamino]-1-(6-methyl-2,4-dioxo-1H-pyridin-3-ylidene)-2-oxoethyl]-1,3-oxazole-4-carboxamide (CID 156906462) is N-(4-tert-butylphenyl)-N-[(1Z)-2-[2-(3-fluorophenyl)ethylamino]-1-(6-methyl-2,4-dioxo-1H-pyridin-3-ylidene)-2-oxoethyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[(1Z)-2-[2-(3-fluorophenyl)ethylamino]-1-(6-methyl-2,4-dioxo-1H-pyridin-3-ylidene)-2-oxoethyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[(1Z)-2-[2-(3-fluorophenyl)ethylamino]-1-(6-methyl-2,4-dioxo-1H-pyridin-3-ylidene)-2-oxoethyl]-1,3-oxazole-4-carboxamide is CC1=CC(=O)/C(=C(\C(=O)NCCc2cccc(F)c2)N(C(=O)c2cocn2)c2ccc(C(C)(C)C)cc2)C(=O)N1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[(1Z)-2-[2-(3-fluorophenyl)ethylamino]-1-(6-methyl-2,4-dioxo-1H-pyridin-3-ylidene)-2-oxoethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is JXHDFGCTYFWHDP-QPLCGJKRSA-N. The full InChI is InChI=1S/C30H29FN4O5/c1-18-14-24(36)25(27(37)34-18)26(28(38)32-13-12-19-6-5-7-21(31)15-19)35(29(39)23-16-40-17-33-23)22-10-8-20(9-11-22)30(2,3)4/h5-11,14-17H,12-13H2,1-4H3,(H,32,38)(H,34,37)/b26-25-.

What are the key properties of N-(4-tert-butylphenyl)-N-[(1Z)-2-[2-(3-fluorophenyl)ethylamino]-1-(6-methyl-2,4-dioxo-1H-pyridin-3-ylidene)-2-oxoethyl]-1,3-oxazole-4-carboxamide?

N-(4-tert-butylphenyl)-N-[(1Z)-2-[2-(3-fluorophenyl)ethylamino]-1-(6-methyl-2,4-dioxo-1H-pyridin-3-ylidene)-2-oxoethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 544.58 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[(1Z)-2-[2-(3-fluorophenyl)ethylamino]-1-(6-methyl-2,4-dioxo-1H-pyridin-3-ylidene)-2-oxoethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).