5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-[3-(2H-tetrazol-5-yl)phenyl]piperidin-4-yl]ethenyl]-1,2-oxazole

C26H24Cl2N6O — CID 155091102

IUPAC5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-[3-(2H-tetrazol-5-yl)phenyl]piperidin-4-yl]ethenyl]-1,2-oxazole
SMILESClc1cccc(Cl)c1-c1noc(C2CC2)c1/C=C/C1CCN(c2cccc(-c3nn[nH]n3)c2)CC1
InChIInChI=1S/C26H24Cl2N6O/c27-21-5-2-6-22(28)23(21)24-20(25(35-31-24)17-8-9-17)10-7-16-11-13-34(14-12-16)19-4-1-3-18(15-19)26-29-32-33-30-26/h1-7,10,15-17H,8-9,11-14H2,(H,29,30,32,33)/b10-7+
InChIKeyIQOSZWHVVUMPLF-JXMROGBWSA-N
MW507.43 g/mol
LogP6.64
Rot. Bonds6

About 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-[3-(2H-tetrazol-5-yl)phenyl]piperidin-4-yl]ethenyl]-1,2-oxazole

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-[3-(2H-tetrazol-5-yl)phenyl]piperidin-4-yl]ethenyl]-1,2-oxazole (PubChem CID 155091102) has the molecular formula C26H24Cl2N6O and a molecular weight of 507.43 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-[3-(2H-tetrazol-5-yl)phenyl]piperidin-4-yl]ethenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-[3-(2H-tetrazol-5-yl)phenyl]piperidin-4-yl]ethenyl]-1,2-oxazole
PubChem CID155091102
Molecular FormulaC26H24Cl2N6O
Molecular Weight507.43 g/mol
Exact Mass506.14
IUPAC Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-[3-(2H-tetrazol-5-yl)phenyl]piperidin-4-yl]ethenyl]-1,2-oxazole
SMILESClc1cccc(Cl)c1-c1noc(C2CC2)c1/C=C/C1CCN(c2cccc(-c3nn[nH]n3)c2)CC1
InChIInChI=1S/C26H24Cl2N6O/c27-21-5-2-6-22(28)23(21)24-20(25(35-31-24)17-8-9-17)10-7-16-11-13-34(14-12-16)19-4-1-3-18(15-19)26-29-32-33-30-26/h1-7,10,15-17H,8-9,11-14H2,(H,29,30,32,33)/b10-7+
InChIKeyIQOSZWHVVUMPLF-JXMROGBWSA-N
XLogP6.64
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-[3-(2H-tetrazol-5-yl)phenyl]piperidin-4-yl]ethenyl]-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-[3-(2H-tetrazol-5-yl)phenyl]piperidin-4-yl]ethenyl]-1,2-oxazole (CID 155091102) is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-[3-(2H-tetrazol-5-yl)phenyl]piperidin-4-yl]ethenyl]-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-[3-(2H-tetrazol-5-yl)phenyl]piperidin-4-yl]ethenyl]-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-[3-(2H-tetrazol-5-yl)phenyl]piperidin-4-yl]ethenyl]-1,2-oxazole is Clc1cccc(Cl)c1-c1noc(C2CC2)c1/C=C/C1CCN(c2cccc(-c3nn[nH]n3)c2)CC1.
What is the InChIKey of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-[3-(2H-tetrazol-5-yl)phenyl]piperidin-4-yl]ethenyl]-1,2-oxazole?
The InChIKey is IQOSZWHVVUMPLF-JXMROGBWSA-N. The full InChI is InChI=1S/C26H24Cl2N6O/c27-21-5-2-6-22(28)23(21)24-20(25(35-31-24)17-8-9-17)10-7-16-11-13-34(14-12-16)19-4-1-3-18(15-19)26-29-32-33-30-26/h1-7,10,15-17H,8-9,11-14H2,(H,29,30,32,33)/b10-7+.
What are the key properties of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-[3-(2H-tetrazol-5-yl)phenyl]piperidin-4-yl]ethenyl]-1,2-oxazole?
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-[3-(2H-tetrazol-5-yl)phenyl]piperidin-4-yl]ethenyl]-1,2-oxazole has a molecular weight of 507.43 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-[3-(2H-tetrazol-5-yl)phenyl]piperidin-4-yl]ethenyl]-1,2-oxazole is sourced from PubChem (CID 155091102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).