1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide

C21H17ClN4O3S — CID 53151674

IUPAC1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide
SMILESCc1ccccc1CNC(=O)C1=NN(c2ccc(Cl)cc2)c2ncccc2S1(=O)=O
InChIInChI=1S/C21H17ClN4O3S/c1-14-5-2-3-6-15(14)13-24-20(27)21-25-26(17-10-8-16(22)9-11-17)19-18(30(21,28)29)7-4-12-23-19/h2-12H,13H2,1H3,(H,24,27)
InChIKeyOSYYCUXTHQUQIO-UHFFFAOYSA-N
MW440.91 g/mol
LogP3.60
Rot. Bonds4

About 1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide

1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide (PubChem CID 53151674) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide
PubChem CID53151674
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide
SMILESCc1ccccc1CNC(=O)C1=NN(c2ccc(Cl)cc2)c2ncccc2S1(=O)=O
InChIInChI=1S/C21H17ClN4O3S/c1-14-5-2-3-6-15(14)13-24-20(27)21-25-26(17-10-8-16(22)9-11-17)19-18(30(21,28)29)7-4-12-23-19/h2-12H,13H2,1H3,(H,24,27)
InChIKeyOSYYCUXTHQUQIO-UHFFFAOYSA-N
XLogP3.60
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-4,4-dioxo-N-(2-phenylethyl)pyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide
CID 53151672
2-methoxy-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 110850721
1-[(4-chlorophenyl)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108897128
2-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-3-pyridin-2-ylpropanamide
CID 110296673
4-chloro-2-hydroxy-N-[(2-methylphenyl)methyl]benzamide
CID 54941047
2-[1-(4-chlorophenyl)ethylsulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 60560991
1-[(2-methylphenyl)methyl]-3-(3-methyl-2-pyridinyl)urea
CID 108897270
2-[2-(4-chlorophenyl)ethylamino]-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304065
1-(2-chloro-3-pyridinyl)-N-[(2-methylphenyl)methyl]methanamine
CID 83303844
1-[(4-chlorophenoxy)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108885386
N-[(2-methylphenyl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 110703963
N-[(2-methylphenyl)methyl]-5-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
CID 109188154

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide (CID 53151674) is 1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide is Cc1ccccc1CNC(=O)C1=NN(c2ccc(Cl)cc2)c2ncccc2S1(=O)=O.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide?
The InChIKey is OSYYCUXTHQUQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c1-14-5-2-3-6-15(14)13-24-20(27)21-25-26(17-10-8-16(22)9-11-17)19-18(30(21,28)29)7-4-12-23-19/h2-12H,13H2,1H3,(H,24,27).
What are the key properties of 1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide?
1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide has a molecular weight of 440.91 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(2-methylphenyl)methyl]-4,4-dioxopyrido[2,3-e][1,3,4]thiadiazine-3-carboxamide is sourced from PubChem (CID 53151674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).