4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide

C26H25N3O3S — CID 59822390

IUPAC4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
SMILESCc1ccc(C#N)cc1-c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1
InChIInChI=1S/C26H25N3O3S/c1-19-2-3-21(17-27)16-25(19)22-6-8-23(9-7-22)26(30)28-24-10-4-20(5-11-24)18-29-12-14-33(31,32)15-13-29/h2-11,16H,12-15,18H2,1H3,(H,28,30)
InChIKeyNDFUBEXLMJQNQU-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.02
Rot. Bonds5

About 4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide

4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide (PubChem CID 59822390) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
PubChem CID59822390
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
SMILESCc1ccc(C#N)cc1-c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1
InChIInChI=1S/C26H25N3O3S/c1-19-2-3-21(17-27)16-25(19)22-6-8-23(9-7-22)26(30)28-24-10-4-20(5-11-24)18-29-12-14-33(31,32)15-13-29/h2-11,16H,12-15,18H2,1H3,(H,28,30)
InChIKeyNDFUBEXLMJQNQU-UHFFFAOYSA-N
XLogP4.02
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[5-(hydroxymethyl)-2-methylphenyl]benzamide
CID 59822356
(2S)-N-[3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methylphenyl]pyrrolidine-2-carboxamide
CID 71588885
3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-fluorobenzonitrile
CID 125423721
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-methoxybenzamide
CID 2811596
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-(5-amino-2-methylphenyl)benzamide
CID 68867201
4-[2-chloro-5-(cyclopropanecarbonylamino)phenyl]-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide
CID 71588888
3-(4-cyanophenyl)-N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide
CID 24775002
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-[2-methyl-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzamide
CID 59450076
3-[4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]carbamoyl]phenyl]-4-methoxy-N-[4-[2-methoxyethyl(methyl)amino]phenyl]benzamide
CID 71147937
N-[3-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]methyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 58398594
N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 2812630
4-N-(3-chloro-4-methylphenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109050028

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide (CID 59822390) is 4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide is Cc1ccc(C#N)cc1-c1ccc(C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1.
What is the InChIKey of 4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?
The InChIKey is NDFUBEXLMJQNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-19-2-3-21(17-27)16-25(19)22-6-8-23(9-7-22)26(30)28-24-10-4-20(5-11-24)18-29-12-14-33(31,32)15-13-29/h2-11,16H,12-15,18H2,1H3,(H,28,30).
What are the key properties of 4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide?
4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide has a molecular weight of 459.57 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-2-methylphenyl)-N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 59822390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).