5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide

C23H25ClFN5O3 — CID 667202

IUPAC5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1ccc(N2CCN(CCNC(=O)c3nnc(Cc4c(F)cccc4Cl)o3)CC2)cc1
InChIInChI=1S/C23H25ClFN5O3/c1-32-17-7-5-16(6-8-17)30-13-11-29(12-14-30)10-9-26-22(31)23-28-27-21(33-23)15-18-19(24)3-2-4-20(18)25/h2-8H,9-15H2,1H3,(H,26,31)
InChIKeyNRYUZDWKDIXETJ-UHFFFAOYSA-N
MW473.94 g/mol
LogP3.01
Rot. Bonds8

About 5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide

5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 667202) has the molecular formula C23H25ClFN5O3 and a molecular weight of 473.94 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID667202
Molecular FormulaC23H25ClFN5O3
Molecular Weight473.94 g/mol
Exact Mass473.16
IUPAC Name5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1ccc(N2CCN(CCNC(=O)c3nnc(Cc4c(F)cccc4Cl)o3)CC2)cc1
InChIInChI=1S/C23H25ClFN5O3/c1-32-17-7-5-16(6-8-17)30-13-11-29(12-14-30)10-9-26-22(31)23-28-27-21(33-23)15-18-19(24)3-2-4-20(18)25/h2-8H,9-15H2,1H3,(H,26,31)
InChIKeyNRYUZDWKDIXETJ-UHFFFAOYSA-N
XLogP3.01
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide (CID 667202) is 5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide is COc1ccc(N2CCN(CCNC(=O)c3nnc(Cc4c(F)cccc4Cl)o3)CC2)cc1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is NRYUZDWKDIXETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O3/c1-32-17-7-5-16(6-8-17)30-13-11-29(12-14-30)10-9-26-22(31)23-28-27-21(33-23)15-18-19(24)3-2-4-20(18)25/h2-8H,9-15H2,1H3,(H,26,31).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide?
5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 473.94 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 667202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).