2-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile

C23H20N4O4 — CID 118621853

IUPAC2-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESN#Cc1ccc2oc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)nc2c1
InChIInChI=1S/C23H20N4O4/c24-14-15-1-6-19-18(13-15)25-20(31-19)16-2-4-17(5-3-16)21(28)26-9-11-27(12-10-26)22(29)23(30)7-8-23/h1-6,13,30H,7-12H2
InChIKeyLPDJZJLHDPINII-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.18
Rot. Bonds3

About 2-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile

2-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile (PubChem CID 118621853) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile
PubChem CID118621853
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name2-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile
SMILESN#Cc1ccc2oc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)nc2c1
InChIInChI=1S/C23H20N4O4/c24-14-15-1-6-19-18(13-15)25-20(31-19)16-2-4-17(5-3-16)21(28)26-9-11-27(12-10-26)22(29)23(30)7-8-23/h1-6,13,30H,7-12H2
InChIKeyLPDJZJLHDPINII-UHFFFAOYSA-N
XLogP2.18
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[4-(1-hydroxycyclobutanecarbonyl)piperazine-1-carbonyl]phenyl]-1-benzofuran-3-carbonitrile
CID 139377212
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275791
[3-fluoro-4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621481
[4-(1,3-benzoxazol-2-yl)phenyl]-piperidin-1-ylmethanone
CID 50849559
[4-(6-fluoroquinazolin-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621615
[4-(1-hydroxycyclobutanecarbonyl)piperazin-1-yl]-[4-(2-hydroxyindazol-6-yl)phenyl]methanone
CID 139377111
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methylindazol-5-yl)phenyl]methanone
CID 118621508
[4-(3-aminoisoquinolin-6-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621612
(4-furo[3,2-c]pyridin-4-ylphenyl)-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621474
[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]-[4-(1-methylindazol-6-yl)phenyl]methanone
CID 86273883
[4-(1-hydroxycyclopentanecarbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 86275794
[2-(3,5-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 162432686

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 2-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile (CID 118621853) is 2-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 2-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile is N#Cc1ccc2oc(-c3ccc(C(=O)N4CCN(C(=O)C5(O)CC5)CC4)cc3)nc2c1.
What is the InChIKey of 2-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
The InChIKey is LPDJZJLHDPINII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c24-14-15-1-6-19-18(13-15)25-20(31-19)16-2-4-17(5-3-16)21(28)26-9-11-27(12-10-26)22(29)23(30)7-8-23/h1-6,13,30H,7-12H2.
What are the key properties of 2-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile?
2-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile has a molecular weight of 416.44 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-hydroxycyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 118621853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).