N-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide

C26H30N4O3S — CID 169121959

IUPACN-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
SMILESCc1c(-c2ccc(NC(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)cc2)nn(C)c1C1CC1
InChIInChI=1S/C26H30N4O3S/c1-18-24(28-29(2)25(18)21-6-7-21)20-8-10-23(11-9-20)27-26(31)22-5-3-4-19(16-22)17-30-12-14-34(32,33)15-13-30/h3-5,8-11,16,21H,6-7,12-15,17H2,1-2H3,(H,27,31)
InChIKeyKXTYAUZWAZOCEL-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.76
Rot. Bonds6

About N-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide

N-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide (PubChem CID 169121959) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is N-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
PubChem CID169121959
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC NameN-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
SMILESCc1c(-c2ccc(NC(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)cc2)nn(C)c1C1CC1
InChIInChI=1S/C26H30N4O3S/c1-18-24(28-29(2)25(18)21-6-7-21)20-8-10-23(11-9-20)27-26(31)22-5-3-4-19(16-22)17-30-12-14-34(32,33)15-13-30/h3-5,8-11,16,21H,6-7,12-15,17H2,1-2H3,(H,27,31)
InChIKeyKXTYAUZWAZOCEL-UHFFFAOYSA-N
XLogP3.76
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-amino-4-methoxyphenyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 119420036
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide
CID 146127070
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 167946728
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 167935335
N-[4-[5-[2-(cyclohexylamino)-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 154851777
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzamide
CID 146131459
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 146148767
N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169122051
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[3-(5-oxopyrrolidin-3-yl)phenyl]benzamide
CID 146129139
3-chloro-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169121936
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-pyrrolidin-3-ylbenzamide
CID 119452950
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42858806

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide (CID 169121959) is N-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide.
What is the SMILES notation for N-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide is Cc1c(-c2ccc(NC(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)cc2)nn(C)c1C1CC1.
What is the InChIKey of N-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?
The InChIKey is KXTYAUZWAZOCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-18-24(28-29(2)25(18)21-6-7-21)20-8-10-23(11-9-20)27-26(31)22-5-3-4-19(16-22)17-30-12-14-34(32,33)15-13-30/h3-5,8-11,16,21H,6-7,12-15,17H2,1-2H3,(H,27,31).
What are the key properties of N-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide?
N-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide has a molecular weight of 478.62 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 169121959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).