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

C29H37N5O6S — CID 46902674

IUPAC5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
SMILESCC(C)C1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1
InChIInChI=1S/C29H37N5O6S/c1-21(2)28-29(36)32(18-26-19-33(31-30-26)11-10-27-39-13-14-40-27)12-15-41(37,38)34(28)17-22-6-8-24(9-7-22)25-5-3-4-23(16-25)20-35/h3-9,16,19,21,27-28,35H,10-15,17-18,20H2,1-2H3
InChIKeyJFQMHLGVWZWMHR-UHFFFAOYSA-N
MW583.71 g/mol
LogP2.40
Rot. Bonds10

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

5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one (PubChem CID 46902674) has the molecular formula C29H37N5O6S and a molecular weight of 583.71 g/mol. Its IUPAC name is 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one.

Molecular Properties

Compound Name5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
PubChem CID46902674
Molecular FormulaC29H37N5O6S
Molecular Weight583.71 g/mol
Exact Mass583.25
IUPAC Name5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
SMILESCC(C)C1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1
InChIInChI=1S/C29H37N5O6S/c1-21(2)28-29(36)32(18-26-19-33(31-30-26)11-10-27-39-13-14-40-27)12-15-41(37,38)34(28)17-22-6-8-24(9-7-22)25-5-3-4-23(16-25)20-35/h3-9,16,19,21,27-28,35H,10-15,17-18,20H2,1-2H3
InChIKeyJFQMHLGVWZWMHR-UHFFFAOYSA-N
XLogP2.40
TPSA127.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.71
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one?
The IUPAC name of 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one (CID 46902674) is 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one.
What is the SMILES notation for 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one?
The canonical SMILES for 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one is CC(C)C1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2cccc(CO)c2)cc1.
What is the InChIKey of 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one?
The InChIKey is JFQMHLGVWZWMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6S/c1-21(2)28-29(36)32(18-26-19-33(31-30-26)11-10-27-39-13-14-40-27)12-15-41(37,38)34(28)17-22-6-8-24(9-7-22)25-5-3-4-23(16-25)20-35/h3-9,16,19,21,27-28,35H,10-15,17-18,20H2,1-2H3.
What are the key properties of 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one?
5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one has a molecular weight of 583.71 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-2-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).