5-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide

C23H25N5O5 — CID 6623930

IUPAC5-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1ccc(N2CCN(CCNC(=O)c3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1
InChIInChI=1S/C23H25N5O5/c1-30-18-5-3-17(4-6-18)28-12-10-27(11-13-28)9-8-24-21(29)23-26-25-22(33-23)16-2-7-19-20(14-16)32-15-31-19/h2-7,14H,8-13,15H2,1H3,(H,24,29)
InChIKeyMTUIGIQSASNGFB-UHFFFAOYSA-N
MW451.48 g/mol
LogP2.03
Rot. Bonds7

About 5-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide

5-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 6623930) has the molecular formula C23H25N5O5 and a molecular weight of 451.48 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID6623930
Molecular FormulaC23H25N5O5
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1ccc(N2CCN(CCNC(=O)c3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1
InChIInChI=1S/C23H25N5O5/c1-30-18-5-3-17(4-6-18)28-12-10-27(11-13-28)9-8-24-21(29)23-26-25-22(33-23)16-2-7-19-20(14-16)32-15-31-19/h2-7,14H,8-13,15H2,1H3,(H,24,29)
InChIKeyMTUIGIQSASNGFB-UHFFFAOYSA-N
XLogP2.03
TPSA102.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide (CID 6623930) is 5-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide is COc1ccc(N2CCN(CCNC(=O)c3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is MTUIGIQSASNGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-30-18-5-3-17(4-6-18)28-12-10-27(11-13-28)9-8-24-21(29)23-26-25-22(33-23)16-2-7-19-20(14-16)32-15-31-19/h2-7,14H,8-13,15H2,1H3,(H,24,29).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 6623930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).