N-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C24H17N3O2S — CID 2158393

IUPACN-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C24H17N3O2S/c28-22(26-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17)19-15-18-23(30-19)25-20-13-7-8-14-27(20)24(18)29/h1-15,21H,(H,26,28)
InChIKeyZEBJSAPYOMDYQI-UHFFFAOYSA-N
MW411.49 g/mol
LogP4.43
Rot. Bonds4

About N-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

N-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 2158393) has the molecular formula C24H17N3O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID2158393
Molecular FormulaC24H17N3O2S
Molecular Weight411.49 g/mol
Exact Mass411.10
IUPAC NameN-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccc1)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C24H17N3O2S/c28-22(26-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17)19-15-18-23(30-19)25-20-13-7-8-14-27(20)24(18)29/h1-15,21H,(H,26,28)
InChIKeyZEBJSAPYOMDYQI-UHFFFAOYSA-N
XLogP4.43
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of N-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 2158393) is N-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for N-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for N-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is O=C(NC(c1ccccc1)c1ccccc1)c1cc2c(=O)n3ccccc3nc2s1.
What is the InChIKey of N-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is ZEBJSAPYOMDYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O2S/c28-22(26-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17)19-15-18-23(30-19)25-20-13-7-8-14-27(20)24(18)29/h1-15,21H,(H,26,28).
What are the key properties of N-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 411.49 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 2158393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).