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

C31H41N5O3S — CID 46903101

IUPAC5-[[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
SMILESCc1ccc(-c2ccc(CN3C(C(C)C)C(=O)N(Cc4cn(CC5CCCCC5)nn4)CCS3(=O)=O)cc2)cc1
InChIInChI=1S/C31H41N5O3S/c1-23(2)30-31(37)34(21-29-22-35(33-32-29)19-25-7-5-4-6-8-25)17-18-40(38,39)36(30)20-26-11-15-28(16-12-26)27-13-9-24(3)10-14-27/h9-16,22-23,25,30H,4-8,17-21H2,1-3H3
InChIKeyNUZJLVPMCPTUFF-UHFFFAOYSA-N
MW563.77 g/mol
LogP5.03
Rot. Bonds8

About 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

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 (PubChem CID 46903101) has the molecular formula C31H41N5O3S and a molecular weight of 563.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID46903101
Molecular FormulaC31H41N5O3S
Molecular Weight563.77 g/mol
Exact Mass563.29
IUPAC Name5-[[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
SMILESCc1ccc(-c2ccc(CN3C(C(C)C)C(=O)N(Cc4cn(CC5CCCCC5)nn4)CCS3(=O)=O)cc2)cc1
InChIInChI=1S/C31H41N5O3S/c1-23(2)30-31(37)34(21-29-22-35(33-32-29)19-25-7-5-4-6-8-25)17-18-40(38,39)36(30)20-26-11-15-28(16-12-26)27-13-9-24(3)10-14-27/h9-16,22-23,25,30H,4-8,17-21H2,1-3H3
InChIKeyNUZJLVPMCPTUFF-UHFFFAOYSA-N
XLogP5.03
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.77
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(S)-4-(1-(1-(3-aza-bicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl)-1H-1,2,3-triazol-4-yl)benzenesulfonamide
CID 44585903
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
4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide
CID 155510806
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
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
5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one
CID 46902643
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
2-[[4-(6-Chloro-3-pyridinyl)phenyl]methyl]-5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
CID 46902684
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-(1,3-Dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one
CID 46902971

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2ccc(CN3C(C(C)C)C(=O)N(Cc4cn(CC5CCCCC5)nn4)CCS3(=O)=O)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is NUZJLVPMCPTUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O3S/c1-23(2)30-31(37)34(21-29-22-35(33-32-29)19-25-7-5-4-6-8-25)17-18-40(38,39)36(30)20-26-11-15-28(16-12-26)27-13-9-24(3)10-14-27/h9-16,22-23,25,30H,4-8,17-21H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 563.77 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46903101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).