3-methyl-N-[4-[[(Z)-[(5R)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]carbamoyl]phenyl]benzamide

C27H23N5O5 — CID 124545650

IUPAC3-methyl-N-[4-[[(Z)-[(5R)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]carbamoyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)N/N=C\[C@@H]3C(=O)NC(=O)N(c4ccccc4C)C3=O)cc2)c1
InChIInChI=1S/C27H23N5O5/c1-16-6-5-8-19(14-16)23(33)29-20-12-10-18(11-13-20)24(34)31-28-15-21-25(35)30-27(37)32(26(21)36)22-9-4-3-7-17(22)2/h3-15,21H,1-2H3,(H,29,33)(H,31,34)(H,30,35,37)/b28-15-/t21-/m1/s1
InChIKeyAPSRBSVJFNPSLP-WWINXXQNSA-N
MW497.51 g/mol
LogP3.17
Rot. Bonds6

About 3-methyl-N-[4-[[(Z)-[(5R)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]carbamoyl]phenyl]benzamide

3-methyl-N-[4-[[(Z)-[(5R)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 124545650) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is 3-methyl-N-[4-[[(Z)-[(5R)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[[(Z)-[(5R)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID124545650
Molecular FormulaC27H23N5O5
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC Name3-methyl-N-[4-[[(Z)-[(5R)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]carbamoyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)N/N=C\[C@@H]3C(=O)NC(=O)N(c4ccccc4C)C3=O)cc2)c1
InChIInChI=1S/C27H23N5O5/c1-16-6-5-8-19(14-16)23(33)29-20-12-10-18(11-13-20)24(34)31-28-15-21-25(35)30-27(37)32(26(21)36)22-9-4-3-7-17(22)2/h3-15,21H,1-2H3,(H,29,33)(H,31,34)(H,30,35,37)/b28-15-/t21-/m1/s1
InChIKeyAPSRBSVJFNPSLP-WWINXXQNSA-N
XLogP3.17
TPSA137.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethylpropanoylamino)-N-[[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide
CID 3365848
4-benzamido-N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzamide
CID 124554062
3-methyl-N-[4-[[(3-methylthiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
CID 3304451
3-methyl-N-[4-[(2-methylphenyl)carbamoyl]phenyl]benzamide
CID 23857052
3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
N-[4-[[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]carbamoyl]phenyl]-3-methylbenzamide
CID 135560215
4-benzamido-N-[(2-methylphenyl)methylideneamino]benzamide
CID 3285484
N-[4-[(1,3-dioxoisoindol-2-yl)carbamoyl]phenyl]-3-methylbenzamide
CID 1010974
3-methyl-N-[4-[(1-phenylpentylideneamino)carbamoyl]phenyl]benzamide
CID 3326267
N-(4-acetamidophenyl)-3-methylbenzamide
CID 730082
N-(4-hydroxyphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1364800
3-methyl-N-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]benzamide
CID 5344255

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[[(Z)-[(5R)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 3-methyl-N-[4-[[(Z)-[(5R)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]carbamoyl]phenyl]benzamide (CID 124545650) is 3-methyl-N-[4-[[(Z)-[(5R)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[[(Z)-[(5R)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[[(Z)-[(5R)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]carbamoyl]phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C\[C@@H]3C(=O)NC(=O)N(c4ccccc4C)C3=O)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[[(Z)-[(5R)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is APSRBSVJFNPSLP-WWINXXQNSA-N. The full InChI is InChI=1S/C27H23N5O5/c1-16-6-5-8-19(14-16)23(33)29-20-12-10-18(11-13-20)24(34)31-28-15-21-25(35)30-27(37)32(26(21)36)22-9-4-3-7-17(22)2/h3-15,21H,1-2H3,(H,29,33)(H,31,34)(H,30,35,37)/b28-15-/t21-/m1/s1.
What are the key properties of 3-methyl-N-[4-[[(Z)-[(5R)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]carbamoyl]phenyl]benzamide?
3-methyl-N-[4-[[(Z)-[(5R)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 497.51 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[[(Z)-[(5R)-1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 124545650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).