3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N'-[2-(4-methoxyanilino)acetyl]propanehydrazide

C21H21ClN4O4 — CID 55497381

IUPAC3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N'-[2-(4-methoxyanilino)acetyl]propanehydrazide
SMILESCOc1ccc(NCC(=O)NNC(=O)CCc2ncc(-c3ccccc3Cl)o2)cc1
InChIInChI=1S/C21H21ClN4O4/c1-29-15-8-6-14(7-9-15)23-13-20(28)26-25-19(27)10-11-21-24-12-18(30-21)16-4-2-3-5-17(16)22/h2-9,12,23H,10-11,13H2,1H3,(H,25,27)(H,26,28)
InChIKeySMFUVWBOCCVNMR-UHFFFAOYSA-N
MW428.88 g/mol
LogP3.20
Rot. Bonds8

About 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N'-[2-(4-methoxyanilino)acetyl]propanehydrazide

3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N'-[2-(4-methoxyanilino)acetyl]propanehydrazide (PubChem CID 55497381) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N'-[2-(4-methoxyanilino)acetyl]propanehydrazide.

Molecular Properties

Compound Name3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N'-[2-(4-methoxyanilino)acetyl]propanehydrazide
PubChem CID55497381
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N'-[2-(4-methoxyanilino)acetyl]propanehydrazide
SMILESCOc1ccc(NCC(=O)NNC(=O)CCc2ncc(-c3ccccc3Cl)o2)cc1
InChIInChI=1S/C21H21ClN4O4/c1-29-15-8-6-14(7-9-15)23-13-20(28)26-25-19(27)10-11-21-24-12-18(30-21)16-4-2-3-5-17(16)22/h2-9,12,23H,10-11,13H2,1H3,(H,25,27)(H,26,28)
InChIKeySMFUVWBOCCVNMR-UHFFFAOYSA-N
XLogP3.20
TPSA105.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N'-[2-(4-methoxyanilino)acetyl]propanehydrazide?
The IUPAC name of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N'-[2-(4-methoxyanilino)acetyl]propanehydrazide (CID 55497381) is 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N'-[2-(4-methoxyanilino)acetyl]propanehydrazide.
What is the SMILES notation for 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N'-[2-(4-methoxyanilino)acetyl]propanehydrazide?
The canonical SMILES for 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N'-[2-(4-methoxyanilino)acetyl]propanehydrazide is COc1ccc(NCC(=O)NNC(=O)CCc2ncc(-c3ccccc3Cl)o2)cc1.
What is the InChIKey of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N'-[2-(4-methoxyanilino)acetyl]propanehydrazide?
The InChIKey is SMFUVWBOCCVNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-29-15-8-6-14(7-9-15)23-13-20(28)26-25-19(27)10-11-21-24-12-18(30-21)16-4-2-3-5-17(16)22/h2-9,12,23H,10-11,13H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N'-[2-(4-methoxyanilino)acetyl]propanehydrazide?
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N'-[2-(4-methoxyanilino)acetyl]propanehydrazide has a molecular weight of 428.88 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N'-[2-(4-methoxyanilino)acetyl]propanehydrazide is sourced from PubChem (CID 55497381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).