(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

C24H22ClN3O4 — CID 171337007

IUPAC(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C24H22ClN3O4/c25-17-6-1-13(2-7-17)11-26-23(29)20-14-3-4-15(9-14)21(20)24-27-22(28-32-24)16-5-8-18-19(10-16)31-12-30-18/h1-2,5-8,10,14-15,20-21H,3-4,9,11-12H2,(H,26,29)/t14-,15+,20-,21-/m0/s1
InChIKeyIVEFXTMJYCJITF-YQMDMEMYSA-N
MW451.91 g/mol
LogP4.56
Rot. Bonds5

About (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171337007) has the molecular formula C24H22ClN3O4 and a molecular weight of 451.91 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID171337007
Molecular FormulaC24H22ClN3O4
Molecular Weight451.91 g/mol
Exact Mass451.13
IUPAC Name(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C24H22ClN3O4/c25-17-6-1-13(2-7-17)11-26-23(29)20-14-3-4-15(9-14)21(20)24-27-22(28-32-24)16-5-8-18-19(10-16)31-12-30-18/h1-2,5-8,10,14-15,20-21H,3-4,9,11-12H2,(H,26,29)/t14-,15+,20-,21-/m0/s1
InChIKeyIVEFXTMJYCJITF-YQMDMEMYSA-N
XLogP4.56
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1S,2S,3S,4R)-N-[(4-chlorophenyl)methyl]-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337048
(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide
CID 171337004
(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 171336986
(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-propylbicyclo[2.2.1]heptane-2-carboxamide
CID 171336985
(1S,2S,3S,4R)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 171336884
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine
CID 111612291
N-(1,3-benzodioxol-5-ylmethyl)-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934219
(1S,2S,3S,4R)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171336960
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[2-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 92746157
(1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337161
N-(1,3-benzodioxol-5-ylmethyl)-1-[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783072

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 171337007) is (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is O=C(NCc1ccc(Cl)cc1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is IVEFXTMJYCJITF-YQMDMEMYSA-N. The full InChI is InChI=1S/C24H22ClN3O4/c25-17-6-1-13(2-7-17)11-26-23(29)20-14-3-4-15(9-14)21(20)24-27-22(28-32-24)16-5-8-18-19(10-16)31-12-30-18/h1-2,5-8,10,14-15,20-21H,3-4,9,11-12H2,(H,26,29)/t14-,15+,20-,21-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 451.91 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171337007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).