3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one

C20H19N5O2 — CID 9205096

IUPAC3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CN1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C20H19N5O2/c26-20-15-5-1-2-6-16(15)22-23-25(20)13-24-11-9-14(10-12-24)19-21-17-7-3-4-8-18(17)27-19/h1-8,14H,9-13H2
InChIKeyMOHQGLHMMDECNS-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.77
Rot. Bonds3

About 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one

3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 9205096) has the molecular formula C20H19N5O2 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID9205096
Molecular FormulaC20H19N5O2
Molecular Weight361.40 g/mol
Exact Mass361.15
IUPAC Name3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccccc2nnn1CN1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C20H19N5O2/c26-20-15-5-1-2-6-16(15)22-23-25(20)13-24-11-9-14(10-12-24)19-21-17-7-3-4-8-18(17)27-19/h1-8,14H,9-13H2
InChIKeyMOHQGLHMMDECNS-UHFFFAOYSA-N
XLogP2.77
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(piperidin-1-ylmethyl)-1,2,3-benzotriazin-4-one
CID 694457
2-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17395861
3-[[(2R)-2-methylmorpholin-4-yl]methyl]-1,2,3-benzotriazin-4-one
CID 35899137
3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,2,3-benzotriazin-4-one
CID 807255
3-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 31584091
3-[[2-(aminomethyl)morpholin-4-yl]methyl]-1,2,3-benzotriazin-4-one
CID 114398730
3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole-2-thione
CID 51284264
10-[2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]acridin-9-one
CID 55502854
methyl 1-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]pyrrolidine-3-carboxylate
CID 112731955
2-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-yl]-1,3-benzoxazole
CID 17462415
2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-4,5-dichloropyridazin-3-one
CID 47028629
4-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]benzonitrile
CID 17409570

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one (CID 9205096) is 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one is O=c1c2ccccc2nnn1CN1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is MOHQGLHMMDECNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c26-20-15-5-1-2-6-16(15)22-23-25(20)13-24-11-9-14(10-12-24)19-21-17-7-3-4-8-18(17)27-19/h1-8,14H,9-13H2.
What are the key properties of 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one?
3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 361.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 9205096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).