(4S,5R)-3-(2-chlorophenyl)-N-(2-methoxydibenzofuran-3-yl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide

C24H19ClN2O4 — CID 98089464

IUPAC(4S,5R)-3-(2-chlorophenyl)-N-(2-methoxydibenzofuran-3-yl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide
SMILESCOc1cc2c(cc1NC(=O)[C@H]1C(c3ccccc3Cl)=NO[C@@H]1C)oc1ccccc12
InChIInChI=1S/C24H19ClN2O4/c1-13-22(23(27-31-13)15-8-3-5-9-17(15)25)24(28)26-18-12-20-16(11-21(18)29-2)14-7-4-6-10-19(14)30-20/h3-13,22H,1-2H3,(H,26,28)/t13-,22-/m1/s1
InChIKeyISEJCPCYDHLLGM-MCMMXHMISA-N
MW434.88 g/mol
LogP5.63
Rot. Bonds4

About (4S,5R)-3-(2-chlorophenyl)-N-(2-methoxydibenzofuran-3-yl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide

(4S,5R)-3-(2-chlorophenyl)-N-(2-methoxydibenzofuran-3-yl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide (PubChem CID 98089464) has the molecular formula C24H19ClN2O4 and a molecular weight of 434.88 g/mol. Its IUPAC name is (4S,5R)-3-(2-chlorophenyl)-N-(2-methoxydibenzofuran-3-yl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4S,5R)-3-(2-chlorophenyl)-N-(2-methoxydibenzofuran-3-yl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide
PubChem CID98089464
Molecular FormulaC24H19ClN2O4
Molecular Weight434.88 g/mol
Exact Mass434.10
IUPAC Name(4S,5R)-3-(2-chlorophenyl)-N-(2-methoxydibenzofuran-3-yl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide
SMILESCOc1cc2c(cc1NC(=O)[C@H]1C(c3ccccc3Cl)=NO[C@@H]1C)oc1ccccc12
InChIInChI=1S/C24H19ClN2O4/c1-13-22(23(27-31-13)15-8-3-5-9-17(15)25)24(28)26-18-12-20-16(11-21(18)29-2)14-7-4-6-10-19(14)30-20/h3-13,22H,1-2H3,(H,26,28)/t13-,22-/m1/s1
InChIKeyISEJCPCYDHLLGM-MCMMXHMISA-N
XLogP5.63
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.88
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(2-chlorophenyl)-N-(2-methoxydibenzofuran-3-yl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide?
The IUPAC name of (4S,5R)-3-(2-chlorophenyl)-N-(2-methoxydibenzofuran-3-yl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide (CID 98089464) is (4S,5R)-3-(2-chlorophenyl)-N-(2-methoxydibenzofuran-3-yl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide.
What is the SMILES notation for (4S,5R)-3-(2-chlorophenyl)-N-(2-methoxydibenzofuran-3-yl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide?
The canonical SMILES for (4S,5R)-3-(2-chlorophenyl)-N-(2-methoxydibenzofuran-3-yl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide is COc1cc2c(cc1NC(=O)[C@H]1C(c3ccccc3Cl)=NO[C@@H]1C)oc1ccccc12.
What is the InChIKey of (4S,5R)-3-(2-chlorophenyl)-N-(2-methoxydibenzofuran-3-yl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide?
The InChIKey is ISEJCPCYDHLLGM-MCMMXHMISA-N. The full InChI is InChI=1S/C24H19ClN2O4/c1-13-22(23(27-31-13)15-8-3-5-9-17(15)25)24(28)26-18-12-20-16(11-21(18)29-2)14-7-4-6-10-19(14)30-20/h3-13,22H,1-2H3,(H,26,28)/t13-,22-/m1/s1.
What are the key properties of (4S,5R)-3-(2-chlorophenyl)-N-(2-methoxydibenzofuran-3-yl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide?
(4S,5R)-3-(2-chlorophenyl)-N-(2-methoxydibenzofuran-3-yl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide has a molecular weight of 434.88 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(2-chlorophenyl)-N-(2-methoxydibenzofuran-3-yl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 98089464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).