4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

C20H23N5O3 — CID 138996519

IUPAC4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccccc21)N1CCCC(c2n[nH]c(C3CC3)n2)C1
InChIInChI=1S/C20H23N5O3/c26-17(11-25-15-5-1-2-6-16(15)28-12-18(25)27)24-9-3-4-14(10-24)20-21-19(22-23-20)13-7-8-13/h1-2,5-6,13-14H,3-4,7-12H2,(H,21,22,23)
InChIKeyLQRXVWHXWJZIJE-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.81
Rot. Bonds4

About 4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 138996519) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID138996519
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccccc21)N1CCCC(c2n[nH]c(C3CC3)n2)C1
InChIInChI=1S/C20H23N5O3/c26-17(11-25-15-5-1-2-6-16(15)28-12-18(25)27)24-9-3-4-14(10-24)20-21-19(22-23-20)13-7-8-13/h1-2,5-6,13-14H,3-4,7-12H2,(H,21,22,23)
InChIKeyLQRXVWHXWJZIJE-UHFFFAOYSA-N
XLogP1.81
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 9233536
4-[2-oxo-2-[(3S)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 29151106
4-[2-[(3S)-3-imidazol-1-ylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 95313764
4-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 9224006
1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 95111120
1-[2-oxo-2-[3-(2H-tetrazol-5-yl)piperidin-1-yl]ethyl]-3,4-dihydroquinolin-2-one
CID 138995695
4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 20968282
N-(1,3-benzodioxol-5-ylmethyl)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 75437353
4-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3412450
[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 53192223
1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 132972299
4-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 72842372

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 138996519) is 4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is O=C(CN1C(=O)COc2ccccc21)N1CCCC(c2n[nH]c(C3CC3)n2)C1.
What is the InChIKey of 4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is LQRXVWHXWJZIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c26-17(11-25-15-5-1-2-6-16(15)28-12-18(25)27)24-9-3-4-14(10-24)20-21-19(22-23-20)13-7-8-13/h1-2,5-6,13-14H,3-4,7-12H2,(H,21,22,23).
What are the key properties of 4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 381.44 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 138996519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).