2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile

C20H19N5O3 — CID 18267954

IUPAC2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(C(=O)CN3C(=O)COc4ccccc43)CC2)c1
InChIInChI=1S/C20H19N5O3/c21-12-15-5-6-22-18(11-15)23-7-9-24(10-8-23)19(26)13-25-16-3-1-2-4-17(16)28-14-20(25)27/h1-6,11H,7-10,13-14H2
InChIKeyQCBOATSSPDSMHV-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.03
Rot. Bonds3

About 2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 18267954) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID18267954
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCN(C(=O)CN3C(=O)COc4ccccc43)CC2)c1
InChIInChI=1S/C20H19N5O3/c21-12-15-5-6-22-18(11-15)23-7-9-24(10-8-23)19(26)13-25-16-3-1-2-4-17(16)28-14-20(25)27/h1-6,11H,7-10,13-14H2
InChIKeyQCBOATSSPDSMHV-UHFFFAOYSA-N
XLogP1.03
TPSA89.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-(9-oxoacridin-10-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 25332203
2-[4-[2-(3-ethyl-2-oxobenzimidazol-1-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 55540126
4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one
CID 39997001
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 36631485
2-[4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38263518
2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38261707
4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 20968282
5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9269238
2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 42787930
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
CID 5055436
3-cyano-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
CID 9237521

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 18267954) is 2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2CCN(C(=O)CN3C(=O)COc4ccccc43)CC2)c1.
What is the InChIKey of 2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is QCBOATSSPDSMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c21-12-15-5-6-22-18(11-15)23-7-9-24(10-8-23)19(26)13-25-16-3-1-2-4-17(16)28-14-20(25)27/h1-6,11H,7-10,13-14H2.
What are the key properties of 2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 377.40 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 18267954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).