N,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide

C18H18N2OS — CID 122272937

IUPACN,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide
SMILESO=C(N(c1ccccc1)c1ccccc1)N1CC2CC1CS2
InChIInChI=1S/C18H18N2OS/c21-18(19-12-17-11-16(19)13-22-17)20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2
InChIKeyQHKQIJLAIWCEQO-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.13
Rot. Bonds2

About N,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide

N,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide (PubChem CID 122272937) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is N,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide.

Molecular Properties

Compound NameN,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide
PubChem CID122272937
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC NameN,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide
SMILESO=C(N(c1ccccc1)c1ccccc1)N1CC2CC1CS2
InChIInChI=1S/C18H18N2OS/c21-18(19-12-17-11-16(19)13-22-17)20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2
InChIKeyQHKQIJLAIWCEQO-UHFFFAOYSA-N
XLogP4.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide?
The IUPAC name of N,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide (CID 122272937) is N,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide.
What is the SMILES notation for N,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide?
The canonical SMILES for N,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide is O=C(N(c1ccccc1)c1ccccc1)N1CC2CC1CS2.
What is the InChIKey of N,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide?
The InChIKey is QHKQIJLAIWCEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c21-18(19-12-17-11-16(19)13-22-17)20(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2.
What are the key properties of N,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide?
N,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide has a molecular weight of 310.42 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide is sourced from PubChem (CID 122272937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).