3-[4-[[5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1,4-trioxo-1,2,5-thiadiazepan-2-yl]methyl]phenyl]benzonitrile

C32H40N6O3S — CID 45479950

IUPAC3-[4-[[5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1,4-trioxo-1,2,5-thiadiazepan-2-yl]methyl]phenyl]benzonitrile
SMILESCC(C)CC1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C32H40N6O3S/c1-24(2)17-31-32(39)36(22-30-23-37(35-34-30)20-25-7-4-3-5-8-25)15-16-42(40,41)38(31)21-26-11-13-28(14-12-26)29-10-6-9-27(18-29)19-33/h6,9-14,18,23-25,31H,3-5,7-8,15-17,20-22H2,1-2H3
InChIKeyAZFSDXBOVMBZFD-UHFFFAOYSA-N
MW588.78 g/mol
LogP4.99
Rot. Bonds9

About 3-[4-[[5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1,4-trioxo-1,2,5-thiadiazepan-2-yl]methyl]phenyl]benzonitrile

3-[4-[[5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1,4-trioxo-1,2,5-thiadiazepan-2-yl]methyl]phenyl]benzonitrile (PubChem CID 45479950) has the molecular formula C32H40N6O3S and a molecular weight of 588.78 g/mol. Its IUPAC name is 3-[4-[[5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1,4-trioxo-1,2,5-thiadiazepan-2-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[[5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1,4-trioxo-1,2,5-thiadiazepan-2-yl]methyl]phenyl]benzonitrile
PubChem CID45479950
Molecular FormulaC32H40N6O3S
Molecular Weight588.78 g/mol
Exact Mass588.29
IUPAC Name3-[4-[[5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1,4-trioxo-1,2,5-thiadiazepan-2-yl]methyl]phenyl]benzonitrile
SMILESCC(C)CC1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C32H40N6O3S/c1-24(2)17-31-32(39)36(22-30-23-37(35-34-30)20-25-7-4-3-5-8-25)15-16-42(40,41)38(31)21-26-11-13-28(14-12-26)29-10-6-9-27(18-29)19-33/h6,9-14,18,23-25,31H,3-5,7-8,15-17,20-22H2,1-2H3
InChIKeyAZFSDXBOVMBZFD-UHFFFAOYSA-N
XLogP4.99
TPSA112.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.78
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-[[5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1,4-trioxo-1,2,5-thiadiazepan-2-yl]methyl]phenyl]benzonitrile with MolForge

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Related Compounds

2-[[4-(4-Chlorophenyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
CID 46903014
5-[[1-(Cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one
CID 46902655
5-[[1-(Cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
CID 46902664
5-[[1-(Cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one
CID 46902669
5-[[1-(Cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
CID 46902678
5-[[1-(Cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one
CID 46902970
5-[[1-[2-(Methoxymethoxy)ethyl]triazol-4-yl]methyl]-1,1-dioxo-2-[(4-phenylphenyl)methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one
CID 46902972
5-[[1-[2-(Methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one
CID 46902976
2-[[4-(4-Fluorophenyl)phenyl]methyl]-5-[[1-[2-(methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
CID 46902987
5-[[1-[2-(Methoxymethoxy)ethyl]triazol-4-yl]methyl]-3-methyl-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one
CID 46903093
5-[[1-(Cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
CID 46903101
5-[[1-(Cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
CID 46903106

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1,4-trioxo-1,2,5-thiadiazepan-2-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[[5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1,4-trioxo-1,2,5-thiadiazepan-2-yl]methyl]phenyl]benzonitrile (CID 45479950) is 3-[4-[[5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1,4-trioxo-1,2,5-thiadiazepan-2-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[[5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1,4-trioxo-1,2,5-thiadiazepan-2-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[[5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1,4-trioxo-1,2,5-thiadiazepan-2-yl]methyl]phenyl]benzonitrile is CC(C)CC1C(=O)N(Cc2cn(CC3CCCCC3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[4-[[5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1,4-trioxo-1,2,5-thiadiazepan-2-yl]methyl]phenyl]benzonitrile?
The InChIKey is AZFSDXBOVMBZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3S/c1-24(2)17-31-32(39)36(22-30-23-37(35-34-30)20-25-7-4-3-5-8-25)15-16-42(40,41)38(31)21-26-11-13-28(14-12-26)29-10-6-9-27(18-29)19-33/h6,9-14,18,23-25,31H,3-5,7-8,15-17,20-22H2,1-2H3.
What are the key properties of 3-[4-[[5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1,4-trioxo-1,2,5-thiadiazepan-2-yl]methyl]phenyl]benzonitrile?
3-[4-[[5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1,4-trioxo-1,2,5-thiadiazepan-2-yl]methyl]phenyl]benzonitrile has a molecular weight of 588.78 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1,4-trioxo-1,2,5-thiadiazepan-2-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 45479950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).