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

C30H28N6O3S2 — CID 167935335

IUPAC3-[(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
SMILESCc1nc(-c2cccc(-c3n[nH]c(-c4ccc(NC(=O)c5cccc(CN6CCS(=O)(=O)CC6)c5)cc4)n3)c2)cs1
InChIInChI=1S/C30H28N6O3S2/c1-20-31-27(19-40-20)23-5-3-6-24(17-23)29-33-28(34-35-29)22-8-10-26(11-9-22)32-30(37)25-7-2-4-21(16-25)18-36-12-14-41(38,39)15-13-36/h2-11,16-17,19H,12-15,18H2,1H3,(H,32,37)(H,33,34,35)
InChIKeyRSSGEPUWXVSUGC-UHFFFAOYSA-N
MW584.73 g/mol
LogP5.05
Rot. Bonds7

About 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

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 (PubChem CID 167935335) has the molecular formula C30H28N6O3S2 and a molecular weight of 584.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID167935335
Molecular FormulaC30H28N6O3S2
Molecular Weight584.73 g/mol
Exact Mass584.17
IUPAC Name3-[(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
SMILESCc1nc(-c2cccc(-c3n[nH]c(-c4ccc(NC(=O)c5cccc(CN6CCS(=O)(=O)CC6)c5)cc4)n3)c2)cs1
InChIInChI=1S/C30H28N6O3S2/c1-20-31-27(19-40-20)23-5-3-6-24(17-23)29-33-28(34-35-29)22-8-10-26(11-9-22)32-30(37)25-7-2-4-21(16-25)18-36-12-14-41(38,39)15-13-36/h2-11,16-17,19H,12-15,18H2,1H3,(H,32,37)(H,33,34,35)
InChIKeyRSSGEPUWXVSUGC-UHFFFAOYSA-N
XLogP5.05
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-oxopyrrolidin-1-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 154851797
N-[4-[3-(2,2-dimethyl-3H-1-benzofuran-5-yl)-1H-1,2,4-triazol-5-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 167856754
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide
CID 146127070
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
N-[4-[5-[2-[(3,4-difluorophenyl)methylamino]-2-oxoethyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 154851819
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-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
CID 120566098
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
N-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169121959
N-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1H-1,2,4-triazol-3-yl]phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 167749307
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzamide
CID 146131459

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2cccc(-c3n[nH]c(-c4ccc(NC(=O)c5cccc(CN6CCS(=O)(=O)CC6)c5)cc4)n3)c2)cs1.
What is the InChIKey of 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?
The InChIKey is RSSGEPUWXVSUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O3S2/c1-20-31-27(19-40-20)23-5-3-6-24(17-23)29-33-28(34-35-29)22-8-10-26(11-9-22)32-30(37)25-7-2-4-21(16-25)18-36-12-14-41(38,39)15-13-36/h2-11,16-17,19H,12-15,18H2,1H3,(H,32,37)(H,33,34,35).
What are the key properties of 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?
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 has a molecular weight of 584.73 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167935335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).