(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

C24H24ClN3O2 — CID 171337048

IUPAC(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
SMILESCc1cccc(-c2noc([C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)NCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C24H24ClN3O2/c1-14-3-2-4-18(11-14)22-27-24(30-28-22)21-17-8-7-16(12-17)20(21)23(29)26-13-15-5-9-19(25)10-6-15/h2-6,9-11,16-17,20-21H,7-8,12-13H2,1H3,(H,26,29)/t16-,17+,20-,21-/m0/s1
InChIKeyZZTBZGIRLRKOIZ-JWWGGVBKSA-N
MW421.93 g/mol
LogP5.14
Rot. Bonds5

About (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

(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 (PubChem CID 171337048) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171337048
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Name(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
SMILESCc1cccc(-c2noc([C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)NCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C24H24ClN3O2/c1-14-3-2-4-18(11-14)22-27-24(30-28-22)21-17-8-7-16(12-17)20(21)23(29)26-13-15-5-9-19(25)10-6-15/h2-6,9-11,16-17,20-21H,7-8,12-13H2,1H3,(H,26,29)/t16-,17+,20-,21-/m0/s1
InChIKeyZZTBZGIRLRKOIZ-JWWGGVBKSA-N
XLogP5.14
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.93
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
N-[(4-chlorophenyl)methyl]-1-[2-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53077994
(3R)-N-[(4-chlorophenyl)methyl]-1-[3-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 92746764
(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-[(4-chlorophenyl)methyl]-2-[[4-ethyl-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 53128070
N-benzyl-3-(3-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 6471451
(1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337079
1-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 53365309
N-(2,4-dichlorophenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 4011005
N-ethyl-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 3675967
(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
(2,4-dichlorophenyl)-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3541234

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(-c2noc([C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)NCc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of (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?
The InChIKey is ZZTBZGIRLRKOIZ-JWWGGVBKSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c1-14-3-2-4-18(11-14)22-27-24(30-28-22)21-17-8-7-16(12-17)20(21)23(29)26-13-15-5-9-19(25)10-6-15/h2-6,9-11,16-17,20-21H,7-8,12-13H2,1H3,(H,26,29)/t16-,17+,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.93 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171337048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).