1-N',3-N'-diacetyl-1-N,1-N',3-N,3-N'-tetraphenyl-2-(2-phenylsulfanylethyl)propanedihydrazide

C39H36N4O4S — CID 70536822

IUPAC1-N',3-N'-diacetyl-1-N,1-N',3-N,3-N'-tetraphenyl-2-(2-phenylsulfanylethyl)propanedihydrazide
SMILESCC(=O)N(c1ccccc1)N(C(=O)C(CCSc1ccccc1)C(=O)N(c1ccccc1)N(C(C)=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C39H36N4O4S/c1-30(44)40(32-18-8-3-9-19-32)42(34-22-12-5-13-23-34)38(46)37(28-29-48-36-26-16-7-17-27-36)39(47)43(35-24-14-6-15-25-35)41(31(2)45)33-20-10-4-11-21-33/h3-27,37H,28-29H2,1-2H3
InChIKeyOCAQDBSDRLQTDV-UHFFFAOYSA-N
MW656.81 g/mol
LogP7.79
Rot. Bonds10

About 1-N',3-N'-diacetyl-1-N,1-N',3-N,3-N'-tetraphenyl-2-(2-phenylsulfanylethyl)propanedihydrazide

1-N',3-N'-diacetyl-1-N,1-N',3-N,3-N'-tetraphenyl-2-(2-phenylsulfanylethyl)propanedihydrazide (PubChem CID 70536822) has the molecular formula C39H36N4O4S and a molecular weight of 656.81 g/mol. Its IUPAC name is 1-N',3-N'-diacetyl-1-N,1-N',3-N,3-N'-tetraphenyl-2-(2-phenylsulfanylethyl)propanedihydrazide.

Molecular Properties

Compound Name1-N',3-N'-diacetyl-1-N,1-N',3-N,3-N'-tetraphenyl-2-(2-phenylsulfanylethyl)propanedihydrazide
PubChem CID70536822
Molecular FormulaC39H36N4O4S
Molecular Weight656.81 g/mol
Exact Mass656.25
IUPAC Name1-N',3-N'-diacetyl-1-N,1-N',3-N,3-N'-tetraphenyl-2-(2-phenylsulfanylethyl)propanedihydrazide
SMILESCC(=O)N(c1ccccc1)N(C(=O)C(CCSc1ccccc1)C(=O)N(c1ccccc1)N(C(C)=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C39H36N4O4S/c1-30(44)40(32-18-8-3-9-19-32)42(34-22-12-5-13-23-34)38(46)37(28-29-48-36-26-16-7-17-27-36)39(47)43(35-24-14-6-15-25-35)41(31(2)45)33-20-10-4-11-21-33/h3-27,37H,28-29H2,1-2H3
InChIKeyOCAQDBSDRLQTDV-UHFFFAOYSA-N
XLogP7.79
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-N',3-N'-diacetyl-1-N,1-N',3-N,3-N'-tetraphenyl-2-(2-phenylsulfanylethyl)propanedihydrazide?
The IUPAC name of 1-N',3-N'-diacetyl-1-N,1-N',3-N,3-N'-tetraphenyl-2-(2-phenylsulfanylethyl)propanedihydrazide (CID 70536822) is 1-N',3-N'-diacetyl-1-N,1-N',3-N,3-N'-tetraphenyl-2-(2-phenylsulfanylethyl)propanedihydrazide.
What is the SMILES notation for 1-N',3-N'-diacetyl-1-N,1-N',3-N,3-N'-tetraphenyl-2-(2-phenylsulfanylethyl)propanedihydrazide?
The canonical SMILES for 1-N',3-N'-diacetyl-1-N,1-N',3-N,3-N'-tetraphenyl-2-(2-phenylsulfanylethyl)propanedihydrazide is CC(=O)N(c1ccccc1)N(C(=O)C(CCSc1ccccc1)C(=O)N(c1ccccc1)N(C(C)=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-N',3-N'-diacetyl-1-N,1-N',3-N,3-N'-tetraphenyl-2-(2-phenylsulfanylethyl)propanedihydrazide?
The InChIKey is OCAQDBSDRLQTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N4O4S/c1-30(44)40(32-18-8-3-9-19-32)42(34-22-12-5-13-23-34)38(46)37(28-29-48-36-26-16-7-17-27-36)39(47)43(35-24-14-6-15-25-35)41(31(2)45)33-20-10-4-11-21-33/h3-27,37H,28-29H2,1-2H3.
What are the key properties of 1-N',3-N'-diacetyl-1-N,1-N',3-N,3-N'-tetraphenyl-2-(2-phenylsulfanylethyl)propanedihydrazide?
1-N',3-N'-diacetyl-1-N,1-N',3-N,3-N'-tetraphenyl-2-(2-phenylsulfanylethyl)propanedihydrazide has a molecular weight of 656.81 g/mol, XLogP of 7.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',3-N'-diacetyl-1-N,1-N',3-N,3-N'-tetraphenyl-2-(2-phenylsulfanylethyl)propanedihydrazide is sourced from PubChem (CID 70536822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).