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

C22H22ClN3O4 — CID 118639584

IUPAC[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(C2Nc3ccc(Cl)cc3O2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C22H22ClN3O4/c23-16-5-6-17-18(13-16)30-19(24-17)14-1-3-15(4-2-14)20(27)25-9-11-26(12-10-25)21(28)22(29)7-8-22/h1-6,13,19,24,29H,7-12H2
InChIKeyVOPBNSSHKACJRU-UHFFFAOYSA-N
MW427.89 g/mol
LogP2.65
Rot. Bonds3

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

[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (PubChem CID 118639584) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is [4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
PubChem CID118639584
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(C2Nc3ccc(Cl)cc3O2)cc1)N1CCN(C(=O)C2(O)CC2)CC1
InChIInChI=1S/C22H22ClN3O4/c23-16-5-6-17-18(13-16)30-19(24-17)14-1-3-15(4-2-14)20(27)25-9-11-26(12-10-25)21(28)22(29)7-8-22/h1-6,13,19,24,29H,7-12H2
InChIKeyVOPBNSSHKACJRU-UHFFFAOYSA-N
XLogP2.65
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone
CID 118639681
[4-(4-chloro-2-fluorophenyl)phenyl]-[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]methanone
CID 118621704
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275791
[4-[4-(3-cyclodecyl-1-methylpyrazolidin-4-yl)phenyl]phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 155197000
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-spiro[2,3-dihydro-1H-quinoline-4,1'-cyclodecane]-3-ylphenyl)methanone
CID 146244667
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 86275091
N-[4-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]phenyl]cyclopropanecarboxamide
CID 118633911
[4-(2,3-dihydro-1,3-benzoxazol-5-yl)-3-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 139377327
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 41246370
(4-chlorophenyl)-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone
CID 15290353
N-hydroxy-N-[3-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]phenyl]cyclopropanecarboxamide
CID 139377421

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone (CID 118639584) is [4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is O=C(c1ccc(C2Nc3ccc(Cl)cc3O2)cc1)N1CCN(C(=O)C2(O)CC2)CC1.
What is the InChIKey of [4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
The InChIKey is VOPBNSSHKACJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c23-16-5-6-17-18(13-16)30-19(24-17)14-1-3-15(4-2-14)20(27)25-9-11-26(12-10-25)21(28)22(29)7-8-22/h1-6,13,19,24,29H,7-12H2.
What are the key properties of [4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone?
[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone has a molecular weight of 427.89 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 118639584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).