4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid

C17H18N4O5 — CID 170350336

IUPAC4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C1CCN(c2ccc3nc(C4CCN(C(=O)O)CC4)oc3c2)C(=O)N1
InChIInChI=1S/C17H18N4O5/c22-14-5-8-21(16(23)19-14)11-1-2-12-13(9-11)26-15(18-12)10-3-6-20(7-4-10)17(24)25/h1-2,9-10H,3-8H2,(H,24,25)(H,19,22,23)
InChIKeyGXKSVNDIJJXBIR-UHFFFAOYSA-N
MW358.35 g/mol
LogP2.13
Rot. Bonds2

About 4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid

4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 170350336) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
PubChem CID170350336
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C1CCN(c2ccc3nc(C4CCN(C(=O)O)CC4)oc3c2)C(=O)N1
InChIInChI=1S/C17H18N4O5/c22-14-5-8-21(16(23)19-14)11-1-2-12-13(9-11)26-15(18-12)10-3-6-20(7-4-10)17(24)25/h1-2,9-10H,3-8H2,(H,24,25)(H,19,22,23)
InChIKeyGXKSVNDIJJXBIR-UHFFFAOYSA-N
XLogP2.13
TPSA115.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

4-[6-(2,4-dioxo-1,3-diazinan-1-yl)indazol-2-yl]piperidine-1-carboxylic acid
CID 170350438
4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindol-2-yl]piperidine-1-carboxylic acid
CID 170350514
7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 170350197
2-cyclohexyl-1,3-benzoxazole-6-carboxylic acid
CID 66771669
2-cyclopentyl-6-piperazin-1-yl-1,3-benzoxazole
CID 94979311
1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-4-oxo-6-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxylic acid
CID 167276754
2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-1-yl]acetic acid
CID 166900322
1-[1-methyl-2-(1-methylpiperidin-4-yl)indol-6-yl]-1,3-diazinane-2,4-dione
CID 169002977
1-(3H-benzimidazol-5-yl)-1,3-diazinane-2,4-dione
CID 163231131
1-[2-(1-tert-butylpiperidin-4-yl)indazol-5-yl]-1,3-diazinane-2,4-dione
CID 168870495
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 31186982
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
CID 95169474

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid (CID 170350336) is 4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid is O=C1CCN(c2ccc3nc(C4CCN(C(=O)O)CC4)oc3c2)C(=O)N1.
What is the InChIKey of 4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is GXKSVNDIJJXBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c22-14-5-8-21(16(23)19-14)11-1-2-12-13(9-11)26-15(18-12)10-3-6-20(7-4-10)17(24)25/h1-2,9-10H,3-8H2,(H,24,25)(H,19,22,23).
What are the key properties of 4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?
4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 358.35 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2,4-dioxo-1,3-diazinan-1-yl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170350336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).