2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-[(2-chlorophenyl)methyl]pyridine-3-carboxamide

C22H20ClN3O2S — CID 3650333

IUPAC2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-[(2-chlorophenyl)methyl]pyridine-3-carboxamide
SMILESO=C(CSc1ncccc1C(=O)NCc1ccccc1Cl)NCc1ccccc1
InChIInChI=1S/C22H20ClN3O2S/c23-19-11-5-4-9-17(19)14-26-21(28)18-10-6-12-24-22(18)29-15-20(27)25-13-16-7-2-1-3-8-16/h1-12H,13-15H2,(H,25,27)(H,26,28)
InChIKeyDCOJHEGHVOEWSD-UHFFFAOYSA-N
MW425.94 g/mol
LogP4.07
Rot. Bonds8

About 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-[(2-chlorophenyl)methyl]pyridine-3-carboxamide

2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-[(2-chlorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 3650333) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-[(2-chlorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-[(2-chlorophenyl)methyl]pyridine-3-carboxamide
PubChem CID3650333
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-[(2-chlorophenyl)methyl]pyridine-3-carboxamide
SMILESO=C(CSc1ncccc1C(=O)NCc1ccccc1Cl)NCc1ccccc1
InChIInChI=1S/C22H20ClN3O2S/c23-19-11-5-4-9-17(19)14-26-21(28)18-10-6-12-24-22(18)29-15-20(27)25-13-16-7-2-1-3-8-16/h1-12H,13-15H2,(H,25,27)(H,26,28)
InChIKeyDCOJHEGHVOEWSD-UHFFFAOYSA-N
XLogP4.07
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-[(2-chlorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-[(2-chlorophenyl)methyl]pyridine-3-carboxamide (CID 3650333) is 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-[(2-chlorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-[(2-chlorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-[(2-chlorophenyl)methyl]pyridine-3-carboxamide is O=C(CSc1ncccc1C(=O)NCc1ccccc1Cl)NCc1ccccc1.
What is the InChIKey of 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-[(2-chlorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is DCOJHEGHVOEWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c23-19-11-5-4-9-17(19)14-26-21(28)18-10-6-12-24-22(18)29-15-20(27)25-13-16-7-2-1-3-8-16/h1-12H,13-15H2,(H,25,27)(H,26,28).
What are the key properties of 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-[(2-chlorophenyl)methyl]pyridine-3-carboxamide?
2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-[(2-chlorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 425.94 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-N-[(2-chlorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 3650333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).