[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone

C22H23ClN4O4 — CID 118639681

IUPAC[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone
SMILESNC1(C(=O)N2CCN(C(=O)c3ccc(C4Nc5ccc(Cl)cc5O4)cc3)CC2)COC1
InChIInChI=1S/C22H23ClN4O4/c23-16-5-6-17-18(11-16)31-19(25-17)14-1-3-15(4-2-14)20(28)26-7-9-27(10-8-26)21(29)22(24)12-30-13-22/h1-6,11,19,25H,7-10,12-13,24H2
InChIKeySRTBZGFIQKHLNZ-UHFFFAOYSA-N
MW442.90 g/mol
LogP1.86
Rot. Bonds3

About [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone

[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone (PubChem CID 118639681) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone
PubChem CID118639681
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone
SMILESNC1(C(=O)N2CCN(C(=O)c3ccc(C4Nc5ccc(Cl)cc5O4)cc3)CC2)COC1
InChIInChI=1S/C22H23ClN4O4/c23-16-5-6-17-18(11-16)31-19(25-17)14-1-3-15(4-2-14)20(28)26-7-9-27(10-8-26)21(29)22(24)12-30-13-22/h1-6,11,19,25H,7-10,12-13,24H2
InChIKeySRTBZGFIQKHLNZ-UHFFFAOYSA-N
XLogP1.86
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone
CID 118639917
[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118639584
[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(2,3-dihydro-1,3-benzoxazol-5-yl)phenyl]methanone
CID 118639566
N-[3-[4-[4-(3-aminooxetane-3-carbonyl)piperazine-1-carbonyl]phenyl]phenyl]cyclopropanesulfonamide
CID 118633893
[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(3-cyclodecyl-2H-1,3-benzothiazol-2-yl)phenyl]methanone
CID 139377448
[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 119302744
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 119703799
(4-chlorophenyl)-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone
CID 15290353
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 41246370
[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(1,3-benzothiazol-2-yl)phenyl]methanone
CID 118621640
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 119281941
(4-chlorophenyl)-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]methanone
CID 113073693

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone?
The IUPAC name of [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone (CID 118639681) is [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone.
What is the SMILES notation for [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone?
The canonical SMILES for [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone is NC1(C(=O)N2CCN(C(=O)c3ccc(C4Nc5ccc(Cl)cc5O4)cc3)CC2)COC1.
What is the InChIKey of [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone?
The InChIKey is SRTBZGFIQKHLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c23-16-5-6-17-18(11-16)31-19(25-17)14-1-3-15(4-2-14)20(28)26-7-9-27(10-8-26)21(29)22(24)12-30-13-22/h1-6,11,19,25H,7-10,12-13,24H2.
What are the key properties of [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone?
[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone has a molecular weight of 442.90 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118639681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).