2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one

C29H35Cl2N5O5S — CID 46903147

IUPAC2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
SMILESCC(C)CC1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C29H35Cl2N5O5S/c1-20(2)15-27-29(37)34(18-24-19-35(33-32-24)10-9-28-40-12-13-41-28)11-14-42(38,39)36(27)17-21-3-5-22(6-4-21)23-7-8-25(30)26(31)16-23/h3-8,16,19-20,27-28H,9-15,17-18H2,1-2H3
InChIKeyXLRYMYTWMMTYJR-UHFFFAOYSA-N
MW636.60 g/mol
LogP4.60
Rot. Bonds10

About 2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one

2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (PubChem CID 46903147) has the molecular formula C29H35Cl2N5O5S and a molecular weight of 636.60 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
PubChem CID46903147
Molecular FormulaC29H35Cl2N5O5S
Molecular Weight636.60 g/mol
Exact Mass635.17
IUPAC Name2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one
SMILESCC(C)CC1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C29H35Cl2N5O5S/c1-20(2)15-27-29(37)34(18-24-19-35(33-32-24)10-9-28-40-12-13-41-28)11-14-42(38,39)36(27)17-21-3-5-22(6-4-21)23-7-8-25(30)26(31)16-23/h3-8,16,19-20,27-28H,9-15,17-18H2,1-2H3
InChIKeyXLRYMYTWMMTYJR-UHFFFAOYSA-N
XLogP4.60
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.60
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?
The IUPAC name of 2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one (CID 46903147) is 2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one.
What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?
The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is CC(C)CC1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?
The InChIKey is XLRYMYTWMMTYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N5O5S/c1-20(2)15-27-29(37)34(18-24-19-35(33-32-24)10-9-28-40-12-13-41-28)11-14-42(38,39)36(27)17-21-3-5-22(6-4-21)23-7-8-25(30)26(31)16-23/h3-8,16,19-20,27-28H,9-15,17-18H2,1-2H3.
What are the key properties of 2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one?
2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one has a molecular weight of 636.60 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dichlorophenyl)phenyl]methyl]-5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46903147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).