5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one

C27H39N5O3S — CID 46902632

IUPAC5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one
SMILESCCC/C=C/c1ccc(CN2C(C)C(=O)N(Cc3cn(CC4CCCCC4)nn3)CCS2(=O)=O)cc1
InChIInChI=1S/C27H39N5O3S/c1-3-4-6-9-23-12-14-25(15-13-23)19-32-22(2)27(33)30(16-17-36(32,34)35)20-26-21-31(29-28-26)18-24-10-7-5-8-11-24/h6,9,12-15,21-22,24H,3-5,7-8,10-11,16-20H2,1-2H3/b9-6+
InChIKeyQGVDXNOGVFQAMT-RMKNXTFCSA-N
MW513.71 g/mol
LogP4.23
Rot. Bonds9

About 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one

5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one (PubChem CID 46902632) has the molecular formula C27H39N5O3S and a molecular weight of 513.71 g/mol. Its IUPAC name is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one.

Molecular Properties

Compound Name5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one
PubChem CID46902632
Molecular FormulaC27H39N5O3S
Molecular Weight513.71 g/mol
Exact Mass513.28
IUPAC Name5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one
SMILESCCC/C=C/c1ccc(CN2C(C)C(=O)N(Cc3cn(CC4CCCCC4)nn3)CCS2(=O)=O)cc1
InChIInChI=1S/C27H39N5O3S/c1-3-4-6-9-23-12-14-25(15-13-23)19-32-22(2)27(33)30(16-17-36(32,34)35)20-26-21-31(29-28-26)18-24-10-7-5-8-11-24/h6,9,12-15,21-22,24H,3-5,7-8,10-11,16-20H2,1-2H3/b9-6+
InChIKeyQGVDXNOGVFQAMT-RMKNXTFCSA-N
XLogP4.23
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.71
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-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]-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
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
5-[[1-[2-(1,3-Dioxan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-(4-fluorophenyl)phenyl]methyl]-3-methyl-1,1-dioxo-1,2,5-thiadiazepan-4-one
CID 46902981

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one?
The IUPAC name of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one (CID 46902632) is 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one.
What is the SMILES notation for 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one?
The canonical SMILES for 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one is CCC/C=C/c1ccc(CN2C(C)C(=O)N(Cc3cn(CC4CCCCC4)nn3)CCS2(=O)=O)cc1.
What is the InChIKey of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one?
The InChIKey is QGVDXNOGVFQAMT-RMKNXTFCSA-N. The full InChI is InChI=1S/C27H39N5O3S/c1-3-4-6-9-23-12-14-25(15-13-23)19-32-22(2)27(33)30(16-17-36(32,34)35)20-26-21-31(29-28-26)18-24-10-7-5-8-11-24/h6,9,12-15,21-22,24H,3-5,7-8,10-11,16-20H2,1-2H3/b9-6+.
What are the key properties of 5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one?
5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one has a molecular weight of 513.71 g/mol, XLogP of 4.23, 9 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]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).