3-(2-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide

C23H21ClN4O3 — CID 2987110

IUPAC3-(2-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C
InChIInChI=1S/C23H21ClN4O3/c1-14(2)28(13-19-25-22(27-31-19)16-9-5-4-6-10-16)23(29)20-15(3)30-26-21(20)17-11-7-8-12-18(17)24/h4-12,14H,13H2,1-3H3
InChIKeyULUMPHXLPOBNTH-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.40
Rot. Bonds6

About 3-(2-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide (PubChem CID 2987110) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide
PubChem CID2987110
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name3-(2-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C
InChIInChI=1S/C23H21ClN4O3/c1-14(2)28(13-19-25-22(27-31-19)16-9-5-4-6-10-16)23(29)20-15(3)30-26-21(20)17-11-7-8-12-18(17)24/h4-12,14H,13H2,1-3H3
InChIKeyULUMPHXLPOBNTH-UHFFFAOYSA-N
XLogP5.40
TPSA85.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide (CID 2987110) is 3-(2-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide?
The InChIKey is ULUMPHXLPOBNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-14(2)28(13-19-25-22(27-31-19)16-9-5-4-6-10-16)23(29)20-15(3)30-26-21(20)17-11-7-8-12-18(17)24/h4-12,14H,13H2,1-3H3.
What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide has a molecular weight of 436.90 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-yl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2987110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).