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

C22H23ClN4O3 — CID 118639917

IUPAC[4-(1-aminocyclopropanecarbonyl)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)CC1
InChIInChI=1S/C22H23ClN4O3/c23-16-5-6-17-18(13-16)30-19(25-17)14-1-3-15(4-2-14)20(28)26-9-11-27(12-10-26)21(29)22(24)7-8-22/h1-6,13,19,25H,7-12,24H2
InChIKeyGRSUWWSHCYAJEL-UHFFFAOYSA-N
MW426.90 g/mol
LogP2.62
Rot. Bonds3

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

[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone (PubChem CID 118639917) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone
PubChem CID118639917
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name[4-(1-aminocyclopropanecarbonyl)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)CC1
InChIInChI=1S/C22H23ClN4O3/c23-16-5-6-17-18(13-16)30-19(25-17)14-1-3-15(4-2-14)20(28)26-9-11-27(12-10-26)21(29)22(24)7-8-22/h1-6,13,19,25H,7-12,24H2
InChIKeyGRSUWWSHCYAJEL-UHFFFAOYSA-N
XLogP2.62
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone
CID 118639681
[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118639584
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 119703799
[4-(1-aminocyclohexanecarbonyl)-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 119302744
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 119281941
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 41246370
(4-chlorophenyl)-[4-(4-hydroxyphenyl)piperidin-1-yl]methanone
CID 15290353
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 119309536
[4-(3-aminooxetane-3-carbonyl)piperazin-1-yl]-[4-(2,3-dihydro-1,3-benzoxazol-5-yl)phenyl]methanone
CID 118639566
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(1,3-dimethyl-2,3-dihydroindazol-5-yl)phenyl]methanone
CID 118639669
[4-(3a-cycloheptyl-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indazol-6-yl)phenyl]-[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]methanone
CID 146199134
[4-(3a-cyclononyl-3,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-6-yl)phenyl]-[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]methanone
CID 146199079

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone?
The IUPAC name of [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone (CID 118639917) is [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone.
What is the SMILES notation for [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone?
The canonical SMILES for [4-(1-aminocyclopropanecarbonyl)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)CC1.
What is the InChIKey of [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone?
The InChIKey is GRSUWWSHCYAJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c23-16-5-6-17-18(13-16)30-19(25-17)14-1-3-15(4-2-14)20(28)26-9-11-27(12-10-26)21(29)22(24)7-8-22/h1-6,13,19,25H,7-12,24H2.
What are the key properties of [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone?
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone has a molecular weight of 426.90 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[4-(6-chloro-2,3-dihydro-1,3-benzoxazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118639917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).