N-phenyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide

C18H15N3OS — CID 10403803

IUPACN-phenyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccccc1)c1cccnc1SCc1ccncc1
InChIInChI=1S/C18H15N3OS/c22-17(21-15-5-2-1-3-6-15)16-7-4-10-20-18(16)23-13-14-8-11-19-12-9-14/h1-12H,13H2,(H,21,22)
InChIKeyDOBOJBWHRGDAPX-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.02
Rot. Bonds5

About N-phenyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide

N-phenyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide (PubChem CID 10403803) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is N-phenyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-phenyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
PubChem CID10403803
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC NameN-phenyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccccc1)c1cccnc1SCc1ccncc1
InChIInChI=1S/C18H15N3OS/c22-17(21-15-5-2-1-3-6-15)16-7-4-10-20-18(16)23-13-14-8-11-19-12-9-14/h1-12H,13H2,(H,21,22)
InChIKeyDOBOJBWHRGDAPX-UHFFFAOYSA-N
XLogP4.02
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide?
The IUPAC name of N-phenyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide (CID 10403803) is N-phenyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide.
What is the SMILES notation for N-phenyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide?
The canonical SMILES for N-phenyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide is O=C(Nc1ccccc1)c1cccnc1SCc1ccncc1.
What is the InChIKey of N-phenyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide?
The InChIKey is DOBOJBWHRGDAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c22-17(21-15-5-2-1-3-6-15)16-7-4-10-20-18(16)23-13-14-8-11-19-12-9-14/h1-12H,13H2,(H,21,22).
What are the key properties of N-phenyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide?
N-phenyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide has a molecular weight of 321.41 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 10403803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).