N-[4-(9a-methyl-4-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrido[1,2-d][1,2,4]oxadiazin-3-yl)-3-chlorophenyl]pyridine-2-carboxamide

C20H21ClN4O2S — CID 88951889

IUPACN-[4-(9a-methyl-4-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrido[1,2-d][1,2,4]oxadiazin-3-yl)-3-chlorophenyl]pyridine-2-carboxamide
SMILESCC12CCCCN1C(=S)N(c1ccc(NC(=O)c3ccccn3)cc1Cl)OC2
InChIInChI=1S/C20H21ClN4O2S/c1-20-9-3-5-11-24(20)19(28)25(27-13-20)17-8-7-14(12-15(17)21)23-18(26)16-6-2-4-10-22-16/h2,4,6-8,10,12H,3,5,9,11,13H2,1H3,(H,23,26)
InChIKeyZFKHPXRANKHDCY-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.27
Rot. Bonds3

About N-[4-(9a-methyl-4-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrido[1,2-d][1,2,4]oxadiazin-3-yl)-3-chlorophenyl]pyridine-2-carboxamide

N-[4-(9a-methyl-4-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrido[1,2-d][1,2,4]oxadiazin-3-yl)-3-chlorophenyl]pyridine-2-carboxamide (PubChem CID 88951889) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[4-(9a-methyl-4-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrido[1,2-d][1,2,4]oxadiazin-3-yl)-3-chlorophenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(9a-methyl-4-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrido[1,2-d][1,2,4]oxadiazin-3-yl)-3-chlorophenyl]pyridine-2-carboxamide
PubChem CID88951889
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC NameN-[4-(9a-methyl-4-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrido[1,2-d][1,2,4]oxadiazin-3-yl)-3-chlorophenyl]pyridine-2-carboxamide
SMILESCC12CCCCN1C(=S)N(c1ccc(NC(=O)c3ccccn3)cc1Cl)OC2
InChIInChI=1S/C20H21ClN4O2S/c1-20-9-3-5-11-24(20)19(28)25(27-13-20)17-8-7-14(12-15(17)21)23-18(26)16-6-2-4-10-22-16/h2,4,6-8,10,12H,3,5,9,11,13H2,1H3,(H,23,26)
InChIKeyZFKHPXRANKHDCY-UHFFFAOYSA-N
XLogP4.27
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[4-(9a-methyl-4-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrido[1,2-d][1,2,4]oxadiazin-3-yl)-3-chlorophenyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(9a-methyl-4-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrido[1,2-d][1,2,4]oxadiazin-3-yl)-3-chlorophenyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-(9a-methyl-4-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrido[1,2-d][1,2,4]oxadiazin-3-yl)-3-chlorophenyl]pyridine-2-carboxamide (CID 88951889) is N-[4-(9a-methyl-4-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrido[1,2-d][1,2,4]oxadiazin-3-yl)-3-chlorophenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-(9a-methyl-4-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrido[1,2-d][1,2,4]oxadiazin-3-yl)-3-chlorophenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-(9a-methyl-4-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrido[1,2-d][1,2,4]oxadiazin-3-yl)-3-chlorophenyl]pyridine-2-carboxamide is CC12CCCCN1C(=S)N(c1ccc(NC(=O)c3ccccn3)cc1Cl)OC2.
What is the InChIKey of N-[4-(9a-methyl-4-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrido[1,2-d][1,2,4]oxadiazin-3-yl)-3-chlorophenyl]pyridine-2-carboxamide?
The InChIKey is ZFKHPXRANKHDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-20-9-3-5-11-24(20)19(28)25(27-13-20)17-8-7-14(12-15(17)21)23-18(26)16-6-2-4-10-22-16/h2,4,6-8,10,12H,3,5,9,11,13H2,1H3,(H,23,26).
What are the key properties of N-[4-(9a-methyl-4-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrido[1,2-d][1,2,4]oxadiazin-3-yl)-3-chlorophenyl]pyridine-2-carboxamide?
N-[4-(9a-methyl-4-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrido[1,2-d][1,2,4]oxadiazin-3-yl)-3-chlorophenyl]pyridine-2-carboxamide has a molecular weight of 416.93 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9a-methyl-4-sulfanylidene-6,7,8,9-tetrahydro-1H-pyrido[1,2-d][1,2,4]oxadiazin-3-yl)-3-chlorophenyl]pyridine-2-carboxamide is sourced from PubChem (CID 88951889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).