1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]urea

C19H20ClN5O2 — CID 71520907

IUPAC1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]urea
SMILESC=C(C)C1CC=C(C)/C(=N/NC(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)C1
InChIInChI=1S/C19H20ClN5O2/c1-11(2)14-5-4-12(3)16(10-14)22-24-18(26)21-19-25-23-17(27-19)13-6-8-15(20)9-7-13/h4,6-9,14H,1,5,10H2,2-3H3,(H2,21,24,25,26)/b22-16+
InChIKeyHUPAVKNUDHXCCW-CJLVFECKSA-N
MW385.86 g/mol
LogP4.80
Rot. Bonds4

About 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]urea

1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]urea (PubChem CID 71520907) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]urea.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]urea
PubChem CID71520907
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]urea
SMILESC=C(C)C1CC=C(C)/C(=N/NC(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)C1
InChIInChI=1S/C19H20ClN5O2/c1-11(2)14-5-4-12(3)16(10-14)22-24-18(26)21-19-25-23-17(27-19)13-6-8-15(20)9-7-13/h4,6-9,14H,1,5,10H2,2-3H3,(H2,21,24,25,26)/b22-16+
InChIKeyHUPAVKNUDHXCCW-CJLVFECKSA-N
XLogP4.80
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]urea?
The IUPAC name of 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]urea (CID 71520907) is 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]urea.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]urea?
The canonical SMILES for 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]urea is C=C(C)C1CC=C(C)/C(=N/NC(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)C1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]urea?
The InChIKey is HUPAVKNUDHXCCW-CJLVFECKSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-11(2)14-5-4-12(3)16(10-14)22-24-18(26)21-19-25-23-17(27-19)13-6-8-15(20)9-7-13/h4,6-9,14H,1,5,10H2,2-3H3,(H2,21,24,25,26)/b22-16+.
What are the key properties of 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]urea?
1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]urea has a molecular weight of 385.86 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-[(E)-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene)amino]urea is sourced from PubChem (CID 71520907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).