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

C19H21N3O3 — CID 11950454

IUPAC(3S,6Z)-3-benzyl-6-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1ocnc1/C=C1\NC(=O)[C@H](Cc2ccccc2)NC1=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/h4-8,10-11,14H,9H2,1-3H3,(H,21,24)(H,22,23)/b15-10-/t14-/m0/s1
InChIKeyZJCGICOFZWMKFW-QTNMRXCUSA-N
MW339.40 g/mol
LogP2.17
Rot. Bonds3

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

(3S,6Z)-3-benzyl-6-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione (PubChem CID 11950454) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (3S,6Z)-3-benzyl-6-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6Z)-3-benzyl-6-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione
PubChem CID11950454
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(3S,6Z)-3-benzyl-6-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1ocnc1/C=C1\NC(=O)[C@H](Cc2ccccc2)NC1=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/h4-8,10-11,14H,9H2,1-3H3,(H,21,24)(H,22,23)/b15-10-/t14-/m0/s1
InChIKeyZJCGICOFZWMKFW-QTNMRXCUSA-N
XLogP2.17
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6Z)-3-benzyl-6-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3S,6Z)-3-benzyl-6-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione (CID 11950454) is (3S,6Z)-3-benzyl-6-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3S,6Z)-3-benzyl-6-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3S,6Z)-3-benzyl-6-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione is CC(C)(C)c1ocnc1/C=C1\NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6Z)-3-benzyl-6-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione?
The InChIKey is ZJCGICOFZWMKFW-QTNMRXCUSA-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/h4-8,10-11,14H,9H2,1-3H3,(H,21,24)(H,22,23)/b15-10-/t14-/m0/s1.
What are the key properties of (3S,6Z)-3-benzyl-6-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione?
(3S,6Z)-3-benzyl-6-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione has a molecular weight of 339.40 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6Z)-3-benzyl-6-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 11950454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).