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

C30H31N5O4S — CID 167856754

IUPACN-[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
SMILESCC1(C)Cc2cc(-c3n[nH]c(-c4ccc(NC(=O)c5cccc(CN6CCS(=O)(=O)CC6)c5)cc4)n3)ccc2O1
InChIInChI=1S/C30H31N5O4S/c1-30(2)18-24-17-22(8-11-26(24)39-30)28-32-27(33-34-28)21-6-9-25(10-7-21)31-29(36)23-5-3-4-20(16-23)19-35-12-14-40(37,38)15-13-35/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,31,36)(H,32,33,34)
InChIKeyGQCSKTOQOHHXDN-UHFFFAOYSA-N
MW557.68 g/mol
LogP4.33
Rot. Bonds6

About 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

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 (PubChem CID 167856754) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167856754
Molecular FormulaC30H31N5O4S
Molecular Weight557.68 g/mol
Exact Mass557.21
IUPAC NameN-[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
SMILESCC1(C)Cc2cc(-c3n[nH]c(-c4ccc(NC(=O)c5cccc(CN6CCS(=O)(=O)CC6)c5)cc4)n3)ccc2O1
InChIInChI=1S/C30H31N5O4S/c1-30(2)18-24-17-22(8-11-26(24)39-30)28-32-27(33-34-28)21-6-9-25(10-7-21)31-29(36)23-5-3-4-20(16-23)19-35-12-14-40(37,38)15-13-35/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,31,36)(H,32,33,34)
InChIKeyGQCSKTOQOHHXDN-UHFFFAOYSA-N
XLogP4.33
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methyl-1,3-thiazol-4-yl)phenyl]-1H-1,2,4-triazol-5-yl]phenyl]benzamide
CID 167935335
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-[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-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-[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-[4-[(5-methyl-1H-pyrazol-3-yl)oxy]phenyl]benzamide
CID 146127070
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-[[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
N-[4-(5-cyclopropyl-1,4-dimethylpyrazol-3-yl)phenyl]-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169121959

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)Cc2cc(-c3n[nH]c(-c4ccc(NC(=O)c5cccc(CN6CCS(=O)(=O)CC6)c5)cc4)n3)ccc2O1.
What is the InChIKey of 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?
The InChIKey is GQCSKTOQOHHXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-30(2)18-24-17-22(8-11-26(24)39-30)28-32-27(33-34-28)21-6-9-25(10-7-21)31-29(36)23-5-3-4-20(16-23)19-35-12-14-40(37,38)15-13-35/h3-11,16-17H,12-15,18-19H2,1-2H3,(H,31,36)(H,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 557.68 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167856754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).