3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one

C18H25N3O4 — CID 95348365

IUPAC3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
SMILESC[C@H](O)CN1CCN(C(=O)CCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C18H25N3O4/c1-14(22)13-19-9-11-20(12-10-19)17(23)7-4-8-21-15-5-2-3-6-16(15)25-18(21)24/h2-3,5-6,14,22H,4,7-13H2,1H3/t14-/m0/s1
InChIKeyJKMHHHJLZROGPQ-AWEZNQCLSA-N
MW347.42 g/mol
LogP0.90
Rot. Bonds6

About 3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one

3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one (PubChem CID 95348365) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
PubChem CID95348365
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
SMILESC[C@H](O)CN1CCN(C(=O)CCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C18H25N3O4/c1-14(22)13-19-9-11-20(12-10-19)17(23)7-4-8-21-15-5-2-3-6-16(15)25-18(21)24/h2-3,5-6,14,22H,4,7-13H2,1H3/t14-/m0/s1
InChIKeyJKMHHHJLZROGPQ-AWEZNQCLSA-N
XLogP0.90
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-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-[4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 7964146
3-[4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 9022789
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18110295
3-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 30035276
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 25473352
3-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-1,3-benzoxazol-2-one
CID 18170258
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2093488
3-[3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 27757732
3-[3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 24584385
3-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 35609884

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one (CID 95348365) is 3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one is C[C@H](O)CN1CCN(C(=O)CCCn2c(=O)oc3ccccc32)CC1.
What is the InChIKey of 3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one?
The InChIKey is JKMHHHJLZROGPQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-14(22)13-19-9-11-20(12-10-19)17(23)7-4-8-21-15-5-2-3-6-16(15)25-18(21)24/h2-3,5-6,14,22H,4,7-13H2,1H3/t14-/m0/s1.
What are the key properties of 3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one?
3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one has a molecular weight of 347.42 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 95348365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).