5-[(2-chlorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide

C24H28ClN5O3 — CID 15989888

IUPAC5-[(2-chlorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)c3nnc(Cc4ccccc4Cl)o3)CC2)cc1
InChIInChI=1S/C24H28ClN5O3/c1-32-20-9-7-19(8-10-20)30-15-13-29(14-16-30)12-4-11-26-23(31)24-28-27-22(33-24)17-18-5-2-3-6-21(18)25/h2-3,5-10H,4,11-17H2,1H3,(H,26,31)
InChIKeyHTPPDUSDNVWDQT-UHFFFAOYSA-N
MW469.97 g/mol
LogP3.26
Rot. Bonds9

About 5-[(2-chlorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide

5-[(2-chlorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 15989888) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID15989888
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Name5-[(2-chlorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)c3nnc(Cc4ccccc4Cl)o3)CC2)cc1
InChIInChI=1S/C24H28ClN5O3/c1-32-20-9-7-19(8-10-20)30-15-13-29(14-16-30)12-4-11-26-23(31)24-28-27-22(33-24)17-18-5-2-3-6-21(18)25/h2-3,5-10H,4,11-17H2,1H3,(H,26,31)
InChIKeyHTPPDUSDNVWDQT-UHFFFAOYSA-N
XLogP3.26
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide (CID 15989888) is 5-[(2-chlorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide is COc1ccc(N2CCN(CCCNC(=O)c3nnc(Cc4ccccc4Cl)o3)CC2)cc1.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is HTPPDUSDNVWDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-32-20-9-7-19(8-10-20)30-15-13-29(14-16-30)12-4-11-26-23(31)24-28-27-22(33-24)17-18-5-2-3-6-21(18)25/h2-3,5-10H,4,11-17H2,1H3,(H,26,31).
What are the key properties of 5-[(2-chlorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide?
5-[(2-chlorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 469.97 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 15989888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).