5-benzamido-N-(3-methylsulfanylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

C21H23N3O2S — CID 156602157

IUPAC5-benzamido-N-(3-methylsulfanylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCSc1cccc(NC(=O)N2CC3CC2CC3NC(=O)c2ccccc2)c1
InChIInChI=1S/C21H23N3O2S/c1-27-18-9-5-8-16(11-18)22-21(26)24-13-15-10-17(24)12-19(15)23-20(25)14-6-3-2-4-7-14/h2-9,11,15,17,19H,10,12-13H2,1H3,(H,22,26)(H,23,25)
InChIKeyWFGHJOPNLUIKAO-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.83
Rot. Bonds4

About 5-benzamido-N-(3-methylsulfanylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide

5-benzamido-N-(3-methylsulfanylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 156602157) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 5-benzamido-N-(3-methylsulfanylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name5-benzamido-N-(3-methylsulfanylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID156602157
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name5-benzamido-N-(3-methylsulfanylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCSc1cccc(NC(=O)N2CC3CC2CC3NC(=O)c2ccccc2)c1
InChIInChI=1S/C21H23N3O2S/c1-27-18-9-5-8-16(11-18)22-21(26)24-13-15-10-17(24)12-19(15)23-20(25)14-6-3-2-4-7-14/h2-9,11,15,17,19H,10,12-13H2,1H3,(H,22,26)(H,23,25)
InChIKeyWFGHJOPNLUIKAO-UHFFFAOYSA-N
XLogP3.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzamido-N-(3-methylsulfanylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 5-benzamido-N-(3-methylsulfanylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 156602157) is 5-benzamido-N-(3-methylsulfanylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 5-benzamido-N-(3-methylsulfanylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 5-benzamido-N-(3-methylsulfanylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide is CSc1cccc(NC(=O)N2CC3CC2CC3NC(=O)c2ccccc2)c1.
What is the InChIKey of 5-benzamido-N-(3-methylsulfanylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is WFGHJOPNLUIKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-27-18-9-5-8-16(11-18)22-21(26)24-13-15-10-17(24)12-19(15)23-20(25)14-6-3-2-4-7-14/h2-9,11,15,17,19H,10,12-13H2,1H3,(H,22,26)(H,23,25).
What are the key properties of 5-benzamido-N-(3-methylsulfanylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
5-benzamido-N-(3-methylsulfanylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzamido-N-(3-methylsulfanylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 156602157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).