(3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-4,5-dihydro-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione

C19H21N3O3 — CID 143429465

IUPAC(3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-4,5-dihydro-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCC(C)(C)C1OC=NC1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O
InChIInChI=1S/C19H21N3O3/c1-19(2,3)16-13(20-11-25-16)10-15-18(24)21-14(17(23)22-15)9-12-7-5-4-6-8-12/h4-11,13,16H,1-3H3,(H,21,24)(H,22,23)/b14-9-,15-10-
InChIKeyPVBNYTBLSFTEEB-TYPNBTCFSA-N
MW339.40 g/mol
LogP0.51
Rot. Bonds2

About (3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-4,5-dihydro-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione

(3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-4,5-dihydro-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione (PubChem CID 143429465) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-4,5-dihydro-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-4,5-dihydro-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione
PubChem CID143429465
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-4,5-dihydro-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCC(C)(C)C1OC=NC1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O
InChIInChI=1S/C19H21N3O3/c1-19(2,3)16-13(20-11-25-16)10-15-18(24)21-14(17(23)22-15)9-12-7-5-4-6-8-12/h4-11,13,16H,1-3H3,(H,21,24)(H,22,23)/b14-9-,15-10-
InChIKeyPVBNYTBLSFTEEB-TYPNBTCFSA-N
XLogP0.51
TPSA87.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-4,5-dihydro-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-4,5-dihydro-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione (CID 143429465) is (3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-4,5-dihydro-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-4,5-dihydro-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-4,5-dihydro-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione is CC(C)(C)C1OC=NC1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O.
What is the InChIKey of (3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-4,5-dihydro-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione?
The InChIKey is PVBNYTBLSFTEEB-TYPNBTCFSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-19(2,3)16-13(20-11-25-16)10-15-18(24)21-14(17(23)22-15)9-12-7-5-4-6-8-12/h4-11,13,16H,1-3H3,(H,21,24)(H,22,23)/b14-9-,15-10-.
What are the key properties of (3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-4,5-dihydro-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione?
(3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-4,5-dihydro-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione has a molecular weight of 339.40 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-4,5-dihydro-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 143429465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).