N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide

C23H23N5O4S — CID 55817286

IUPACN-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
SMILESCc1cccc(NC(=O)Nc2cccc(CNC(=O)C3=CC=CN4CCS(=O)(=O)N=C34)c2)c1
InChIInChI=1S/C23H23N5O4S/c1-16-5-2-7-18(13-16)25-23(30)26-19-8-3-6-17(14-19)15-24-22(29)20-9-4-10-28-11-12-33(31,32)27-21(20)28/h2-10,13-14H,11-12,15H2,1H3,(H,24,29)(H2,25,26,30)
InChIKeyPBJUULTVGAJVPA-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.75
Rot. Bonds5

About N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide

N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide (PubChem CID 55817286) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide.

Molecular Properties

Compound NameN-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
PubChem CID55817286
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC NameN-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
SMILESCc1cccc(NC(=O)Nc2cccc(CNC(=O)C3=CC=CN4CCS(=O)(=O)N=C34)c2)c1
InChIInChI=1S/C23H23N5O4S/c1-16-5-2-7-18(13-16)25-23(30)26-19-8-3-6-17(14-19)15-24-22(29)20-9-4-10-28-11-12-33(31,32)27-21(20)28/h2-10,13-14H,11-12,15H2,1H3,(H,24,29)(H2,25,26,30)
InChIKeyPBJUULTVGAJVPA-UHFFFAOYSA-N
XLogP2.75
TPSA119.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 55655477
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 55383479
1-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]cyclohexane-1-carboxamide
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CID 55957158
4-N-(3-methylphenyl)-1-N-[(3-methylphenyl)methyl]benzene-1,4-dicarboxamide
CID 109046885
N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-[(2-phenylacetyl)amino]propanamide
CID 55958052
(2S)-2-amino-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]butanamide
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1-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)urea
CID 47172104
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-methylphenyl)urea
CID 46387376
N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]morpholine-2-carboxamide;hydrochloride
CID 119719704
N-[2-(3-methylphenyl)ethyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The IUPAC name of N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide (CID 55817286) is N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide.
What is the SMILES notation for N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The canonical SMILES for N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide is Cc1cccc(NC(=O)Nc2cccc(CNC(=O)C3=CC=CN4CCS(=O)(=O)N=C34)c2)c1.
What is the InChIKey of N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The InChIKey is PBJUULTVGAJVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-16-5-2-7-18(13-16)25-23(30)26-19-8-3-6-17(14-19)15-24-22(29)20-9-4-10-28-11-12-33(31,32)27-21(20)28/h2-10,13-14H,11-12,15H2,1H3,(H,24,29)(H2,25,26,30).
What are the key properties of N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide has a molecular weight of 465.54 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide is sourced from PubChem (CID 55817286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).