phenyl-[3-[(2-pyridin-3-yl-1,3-dithiolan-4-yl)methylamino]phenyl]methanone

C22H20N2OS2 — CID 54190089

IUPACphenyl-[3-[(2-pyridin-3-yl-1,3-dithiolan-4-yl)methylamino]phenyl]methanone
SMILESO=C(c1ccccc1)c1cccc(NCC2CSC(c3cccnc3)S2)c1
InChIInChI=1S/C22H20N2OS2/c25-21(16-6-2-1-3-7-16)17-8-4-10-19(12-17)24-14-20-15-26-22(27-20)18-9-5-11-23-13-18/h1-13,20,22,24H,14-15H2
InChIKeyPHWUCELZCMYUFB-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.27
Rot. Bonds6

About phenyl-[3-[(2-pyridin-3-yl-1,3-dithiolan-4-yl)methylamino]phenyl]methanone

phenyl-[3-[(2-pyridin-3-yl-1,3-dithiolan-4-yl)methylamino]phenyl]methanone (PubChem CID 54190089) has the molecular formula C22H20N2OS2 and a molecular weight of 392.55 g/mol. Its IUPAC name is phenyl-[3-[(2-pyridin-3-yl-1,3-dithiolan-4-yl)methylamino]phenyl]methanone.

Molecular Properties

Compound Namephenyl-[3-[(2-pyridin-3-yl-1,3-dithiolan-4-yl)methylamino]phenyl]methanone
PubChem CID54190089
Molecular FormulaC22H20N2OS2
Molecular Weight392.55 g/mol
Exact Mass392.10
IUPAC Namephenyl-[3-[(2-pyridin-3-yl-1,3-dithiolan-4-yl)methylamino]phenyl]methanone
SMILESO=C(c1ccccc1)c1cccc(NCC2CSC(c3cccnc3)S2)c1
InChIInChI=1S/C22H20N2OS2/c25-21(16-6-2-1-3-7-16)17-8-4-10-19(12-17)24-14-20-15-26-22(27-20)18-9-5-11-23-13-18/h1-13,20,22,24H,14-15H2
InChIKeyPHWUCELZCMYUFB-UHFFFAOYSA-N
XLogP5.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenyl-[3-[(2-pyridin-3-yl-1,3-dithiolan-4-yl)methylamino]phenyl]methanone?
The IUPAC name of phenyl-[3-[(2-pyridin-3-yl-1,3-dithiolan-4-yl)methylamino]phenyl]methanone (CID 54190089) is phenyl-[3-[(2-pyridin-3-yl-1,3-dithiolan-4-yl)methylamino]phenyl]methanone.
What is the SMILES notation for phenyl-[3-[(2-pyridin-3-yl-1,3-dithiolan-4-yl)methylamino]phenyl]methanone?
The canonical SMILES for phenyl-[3-[(2-pyridin-3-yl-1,3-dithiolan-4-yl)methylamino]phenyl]methanone is O=C(c1ccccc1)c1cccc(NCC2CSC(c3cccnc3)S2)c1.
What is the InChIKey of phenyl-[3-[(2-pyridin-3-yl-1,3-dithiolan-4-yl)methylamino]phenyl]methanone?
The InChIKey is PHWUCELZCMYUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS2/c25-21(16-6-2-1-3-7-16)17-8-4-10-19(12-17)24-14-20-15-26-22(27-20)18-9-5-11-23-13-18/h1-13,20,22,24H,14-15H2.
What are the key properties of phenyl-[3-[(2-pyridin-3-yl-1,3-dithiolan-4-yl)methylamino]phenyl]methanone?
phenyl-[3-[(2-pyridin-3-yl-1,3-dithiolan-4-yl)methylamino]phenyl]methanone has a molecular weight of 392.55 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-[(2-pyridin-3-yl-1,3-dithiolan-4-yl)methylamino]phenyl]methanone is sourced from PubChem (CID 54190089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).