N-[[5-[4-(benzotriazol-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide

C30H30N6O4 — CID 56947885

IUPACN-[[5-[4-(benzotriazol-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide
SMILESO=C(CCCCCCc1ccccc1)C(=O)NCc1nnc(-c2ccc(OCn3nnc4ccccc43)cc2)o1
InChIInChI=1S/C30H30N6O4/c37-27(15-7-2-1-4-10-22-11-5-3-6-12-22)29(38)31-20-28-33-34-30(40-28)23-16-18-24(19-17-23)39-21-36-26-14-9-8-13-25(26)32-35-36/h3,5-6,8-9,11-14,16-19H,1-2,4,7,10,15,20-21H2,(H,31,38)
InChIKeyWCMSCCNPCMWOLH-UHFFFAOYSA-N
MW538.61 g/mol
LogP4.90
Rot. Bonds14

About N-[[5-[4-(benzotriazol-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide

N-[[5-[4-(benzotriazol-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide (PubChem CID 56947885) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is N-[[5-[4-(benzotriazol-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide.

Molecular Properties

Compound NameN-[[5-[4-(benzotriazol-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide
PubChem CID56947885
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC NameN-[[5-[4-(benzotriazol-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide
SMILESO=C(CCCCCCc1ccccc1)C(=O)NCc1nnc(-c2ccc(OCn3nnc4ccccc43)cc2)o1
InChIInChI=1S/C30H30N6O4/c37-27(15-7-2-1-4-10-22-11-5-3-6-12-22)29(38)31-20-28-33-34-30(40-28)23-16-18-24(19-17-23)39-21-36-26-14-9-8-13-25(26)32-35-36/h3,5-6,8-9,11-14,16-19H,1-2,4,7,10,15,20-21H2,(H,31,38)
InChIKeyWCMSCCNPCMWOLH-UHFFFAOYSA-N
XLogP4.90
TPSA125.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(benzotriazol-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide?
The IUPAC name of N-[[5-[4-(benzotriazol-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide (CID 56947885) is N-[[5-[4-(benzotriazol-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide.
What is the SMILES notation for N-[[5-[4-(benzotriazol-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide?
The canonical SMILES for N-[[5-[4-(benzotriazol-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide is O=C(CCCCCCc1ccccc1)C(=O)NCc1nnc(-c2ccc(OCn3nnc4ccccc43)cc2)o1.
What is the InChIKey of N-[[5-[4-(benzotriazol-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide?
The InChIKey is WCMSCCNPCMWOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c37-27(15-7-2-1-4-10-22-11-5-3-6-12-22)29(38)31-20-28-33-34-30(40-28)23-16-18-24(19-17-23)39-21-36-26-14-9-8-13-25(26)32-35-36/h3,5-6,8-9,11-14,16-19H,1-2,4,7,10,15,20-21H2,(H,31,38).
What are the key properties of N-[[5-[4-(benzotriazol-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide?
N-[[5-[4-(benzotriazol-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide has a molecular weight of 538.61 g/mol, XLogP of 4.90, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(benzotriazol-1-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-yl]methyl]-2-oxo-8-phenyloctanamide is sourced from PubChem (CID 56947885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).