(4Z)-N-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]-3-methyl-4-[(2Z)-penta-2,4-dienylidene]-3H-pyridine-6-carboxamide

C27H30N4O3 — CID 143053400

IUPAC(4Z)-N-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]-3-methyl-4-[(2Z)-penta-2,4-dienylidene]-3H-pyridine-6-carboxamide
SMILESC=C/C=C\C=C1\C=C(C(=O)Nc2ccc(NC(=O)Cc3cc(C(C)(C)C)on3)cc2)N=CC1C
InChIInChI=1S/C27H30N4O3/c1-6-7-8-9-19-14-23(28-17-18(19)2)26(33)30-21-12-10-20(11-13-21)29-25(32)16-22-15-24(34-31-22)27(3,4)5/h6-15,17-18H,1,16H2,2-5H3,(H,29,32)(H,30,33)/b8-7-,19-9-
InChIKeyCMWBGGWDBPEUKZ-QTNYQXNBSA-N
MW458.56 g/mol
LogP5.36
Rot. Bonds7

About (4Z)-N-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]-3-methyl-4-[(2Z)-penta-2,4-dienylidene]-3H-pyridine-6-carboxamide

(4Z)-N-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]-3-methyl-4-[(2Z)-penta-2,4-dienylidene]-3H-pyridine-6-carboxamide (PubChem CID 143053400) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is (4Z)-N-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]-3-methyl-4-[(2Z)-penta-2,4-dienylidene]-3H-pyridine-6-carboxamide.

Molecular Properties

Compound Name(4Z)-N-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]-3-methyl-4-[(2Z)-penta-2,4-dienylidene]-3H-pyridine-6-carboxamide
PubChem CID143053400
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name(4Z)-N-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]-3-methyl-4-[(2Z)-penta-2,4-dienylidene]-3H-pyridine-6-carboxamide
SMILESC=C/C=C\C=C1\C=C(C(=O)Nc2ccc(NC(=O)Cc3cc(C(C)(C)C)on3)cc2)N=CC1C
InChIInChI=1S/C27H30N4O3/c1-6-7-8-9-19-14-23(28-17-18(19)2)26(33)30-21-12-10-20(11-13-21)29-25(32)16-22-15-24(34-31-22)27(3,4)5/h6-15,17-18H,1,16H2,2-5H3,(H,29,32)(H,30,33)/b8-7-,19-9-
InChIKeyCMWBGGWDBPEUKZ-QTNYQXNBSA-N
XLogP5.36
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-N-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]-3-methyl-4-[(2Z)-penta-2,4-dienylidene]-3H-pyridine-6-carboxamide?
The IUPAC name of (4Z)-N-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]-3-methyl-4-[(2Z)-penta-2,4-dienylidene]-3H-pyridine-6-carboxamide (CID 143053400) is (4Z)-N-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]-3-methyl-4-[(2Z)-penta-2,4-dienylidene]-3H-pyridine-6-carboxamide.
What is the SMILES notation for (4Z)-N-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]-3-methyl-4-[(2Z)-penta-2,4-dienylidene]-3H-pyridine-6-carboxamide?
The canonical SMILES for (4Z)-N-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]-3-methyl-4-[(2Z)-penta-2,4-dienylidene]-3H-pyridine-6-carboxamide is C=C/C=C\C=C1\C=C(C(=O)Nc2ccc(NC(=O)Cc3cc(C(C)(C)C)on3)cc2)N=CC1C.
What is the InChIKey of (4Z)-N-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]-3-methyl-4-[(2Z)-penta-2,4-dienylidene]-3H-pyridine-6-carboxamide?
The InChIKey is CMWBGGWDBPEUKZ-QTNYQXNBSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-6-7-8-9-19-14-23(28-17-18(19)2)26(33)30-21-12-10-20(11-13-21)29-25(32)16-22-15-24(34-31-22)27(3,4)5/h6-15,17-18H,1,16H2,2-5H3,(H,29,32)(H,30,33)/b8-7-,19-9-.
What are the key properties of (4Z)-N-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]-3-methyl-4-[(2Z)-penta-2,4-dienylidene]-3H-pyridine-6-carboxamide?
(4Z)-N-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]-3-methyl-4-[(2Z)-penta-2,4-dienylidene]-3H-pyridine-6-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-[4-[[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]amino]phenyl]-3-methyl-4-[(2Z)-penta-2,4-dienylidene]-3H-pyridine-6-carboxamide is sourced from PubChem (CID 143053400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).