1-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide

C24H29N3O3 — CID 11545976

IUPAC1-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIInChI=1S/C24H29N3O3/c1-24(2,3)17-4-7-19(8-5-17)27-12-10-16(11-13-27)23(29)25-18-6-9-21-20(14-18)26-22(28)15-30-21/h4-9,14,16H,10-13,15H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyNYSSYBPYKWNMSG-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.17
Rot. Bonds3

About 1-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide

1-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide (PubChem CID 11545976) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide
PubChem CID11545976
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name1-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIInChI=1S/C24H29N3O3/c1-24(2,3)17-4-7-19(8-5-17)27-12-10-16(11-13-27)23(29)25-18-6-9-21-20(14-18)26-22(28)15-30-21/h4-9,14,16H,10-13,15H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyNYSSYBPYKWNMSG-UHFFFAOYSA-N
XLogP4.17
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide (CID 11545976) is 1-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide is CC(C)(C)c1ccc(N2CCC(C(=O)Nc3ccc4c(c3)NC(=O)CO4)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
The InChIKey is NYSSYBPYKWNMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-24(2,3)17-4-7-19(8-5-17)27-12-10-16(11-13-27)23(29)25-18-6-9-21-20(14-18)26-22(28)15-30-21/h4-9,14,16H,10-13,15H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of 1-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
1-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide has a molecular weight of 407.51 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 11545976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).