N-[1-(4-methylphenyl)propyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide

C18H21N3O3S — CID 55371111

IUPACN-[1-(4-methylphenyl)propyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
SMILESCCC(NC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)c1ccc(C)cc1
InChIInChI=1S/C18H21N3O3S/c1-3-16(14-6-4-13(2)5-7-14)19-18(22)15-8-9-17-20-25(23,24)11-10-21(17)12-15/h4-9,12,16H,3,10-11H2,1-2H3,(H,19,22)
InChIKeyVJGZVVWGWBKYBG-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.06
Rot. Bonds4

About N-[1-(4-methylphenyl)propyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide

N-[1-(4-methylphenyl)propyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide (PubChem CID 55371111) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)propyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)propyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
PubChem CID55371111
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-[1-(4-methylphenyl)propyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
SMILESCCC(NC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)c1ccc(C)cc1
InChIInChI=1S/C18H21N3O3S/c1-3-16(14-6-4-13(2)5-7-14)19-18(22)15-8-9-17-20-25(23,24)11-10-21(17)12-15/h4-9,12,16H,3,10-11H2,1-2H3,(H,19,22)
InChIKeyVJGZVVWGWBKYBG-UHFFFAOYSA-N
XLogP2.06
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)propyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
The IUPAC name of N-[1-(4-methylphenyl)propyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide (CID 55371111) is N-[1-(4-methylphenyl)propyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide.
What is the SMILES notation for N-[1-(4-methylphenyl)propyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
The canonical SMILES for N-[1-(4-methylphenyl)propyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide is CCC(NC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)c1ccc(C)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)propyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
The InChIKey is VJGZVVWGWBKYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-3-16(14-6-4-13(2)5-7-14)19-18(22)15-8-9-17-20-25(23,24)11-10-21(17)12-15/h4-9,12,16H,3,10-11H2,1-2H3,(H,19,22).
What are the key properties of N-[1-(4-methylphenyl)propyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
N-[1-(4-methylphenyl)propyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)propyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 55371111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).