N-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]cyclohexyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide

C24H20Cl2N4O4 — CID 175471553

IUPACN-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]cyclohexyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NC1CCC(NC(=O)c2nnc(-c3ccc(Cl)cc3)o2)CC1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C24H20Cl2N4O4/c25-15-3-1-13(2-4-15)23-29-30-24(34-23)22(32)28-18-8-6-17(7-9-18)27-21(31)20-12-14-11-16(26)5-10-19(14)33-20/h1-5,10-12,17-18H,6-9H2,(H,27,31)(H,28,32)
InChIKeyMINXRWDABIHSSX-UHFFFAOYSA-N
MW499.35 g/mol
LogP5.26
Rot. Bonds5

About N-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]cyclohexyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide

N-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]cyclohexyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 175471553) has the molecular formula C24H20Cl2N4O4 and a molecular weight of 499.35 g/mol. Its IUPAC name is N-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]cyclohexyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]cyclohexyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID175471553
Molecular FormulaC24H20Cl2N4O4
Molecular Weight499.35 g/mol
Exact Mass498.09
IUPAC NameN-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]cyclohexyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide
SMILESO=C(NC1CCC(NC(=O)c2nnc(-c3ccc(Cl)cc3)o2)CC1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C24H20Cl2N4O4/c25-15-3-1-13(2-4-15)23-29-30-24(34-23)22(32)28-18-8-6-17(7-9-18)27-21(31)20-12-14-11-16(26)5-10-19(14)33-20/h1-5,10-12,17-18H,6-9H2,(H,27,31)(H,28,32)
InChIKeyMINXRWDABIHSSX-UHFFFAOYSA-N
XLogP5.26
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.35
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]cyclohexyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]cyclohexyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide (CID 175471553) is N-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]cyclohexyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]cyclohexyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]cyclohexyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide is O=C(NC1CCC(NC(=O)c2nnc(-c3ccc(Cl)cc3)o2)CC1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of N-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]cyclohexyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is MINXRWDABIHSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O4/c25-15-3-1-13(2-4-15)23-29-30-24(34-23)22(32)28-18-8-6-17(7-9-18)27-21(31)20-12-14-11-16(26)5-10-19(14)33-20/h1-5,10-12,17-18H,6-9H2,(H,27,31)(H,28,32).
What are the key properties of N-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]cyclohexyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide?
N-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]cyclohexyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 499.35 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-1-benzofuran-2-carbonyl)amino]cyclohexyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 175471553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).