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

C26H31N5O5S — CID 46902971

IUPAC5-[[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
SMILESCC1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H31N5O5S/c1-20-26(32)29(18-24-19-30(28-27-24)12-11-25-35-14-15-36-25)13-16-37(33,34)31(20)17-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-10,19-20,25H,11-18H2,1H3
InChIKeyUQKODJJPJBIOGP-UHFFFAOYSA-N
MW525.63 g/mol
LogP2.27
Rot. Bonds8

About 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

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 (PubChem CID 46902971) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID46902971
Molecular FormulaC26H31N5O5S
Molecular Weight525.63 g/mol
Exact Mass525.20
IUPAC Name5-[[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
SMILESCC1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H31N5O5S/c1-20-26(32)29(18-24-19-30(28-27-24)12-11-25-35-14-15-36-25)13-16-37(33,34)31(20)17-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-10,19-20,25H,11-18H2,1H3
InChIKeyUQKODJJPJBIOGP-UHFFFAOYSA-N
XLogP2.27
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(=O)N(Cc2cn(CCC3OCCO3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is UQKODJJPJBIOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-20-26(32)29(18-24-19-30(28-27-24)12-11-25-35-14-15-36-25)13-16-37(33,34)31(20)17-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-10,19-20,25H,11-18H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 525.63 g/mol, XLogP of 2.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).