N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide

C22H23ClN4O4 — CID 55666910

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCNC(=O)/C=C/c1ccco1
InChIInChI=1S/C22H23ClN4O4/c1-15(2)27(14-20-25-26-22(31-20)17-7-3-4-8-18(17)23)21(29)11-12-24-19(28)10-9-16-6-5-13-30-16/h3-10,13,15H,11-12,14H2,1-2H3,(H,24,28)/b10-9+
InChIKeyLWVGTWLSGQHVEN-MDZDMXLPSA-N
MW442.90 g/mol
LogP3.94
Rot. Bonds9

About N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 55666910) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide
PubChem CID55666910
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCNC(=O)/C=C/c1ccco1
InChIInChI=1S/C22H23ClN4O4/c1-15(2)27(14-20-25-26-22(31-20)17-7-3-4-8-18(17)23)21(29)11-12-24-19(28)10-9-16-6-5-13-30-16/h3-10,13,15H,11-12,14H2,1-2H3,(H,24,28)/b10-9+
InChIKeyLWVGTWLSGQHVEN-MDZDMXLPSA-N
XLogP3.94
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide (CID 55666910) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide is CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCNC(=O)/C=C/c1ccco1.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is LWVGTWLSGQHVEN-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-15(2)27(14-20-25-26-22(31-20)17-7-3-4-8-18(17)23)21(29)11-12-24-19(28)10-9-16-6-5-13-30-16/h3-10,13,15H,11-12,14H2,1-2H3,(H,24,28)/b10-9+.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 442.90 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 55666910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).