5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one

C24H31N5O4S — CID 51360527

IUPAC5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one
SMILESCC(C)Cc1ccc(CN2C(C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1
InChIInChI=1S/C24H31N5O4S/c1-18(2)13-20-6-8-21(9-7-20)14-29-19(3)24(30)27(10-12-34(29,31)32)15-22-16-28(26-25-22)17-23-5-4-11-33-23/h4-9,11,16,18-19H,10,12-15,17H2,1-3H3
InChIKeyFCTPXGOZKUCLCU-UHFFFAOYSA-N
MW485.61 g/mol
LogP2.68
Rot. Bonds8

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

5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one (PubChem CID 51360527) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one.

Molecular Properties

Compound Name5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one
PubChem CID51360527
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC Name5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one
SMILESCC(C)Cc1ccc(CN2C(C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1
InChIInChI=1S/C24H31N5O4S/c1-18(2)13-20-6-8-21(9-7-20)14-29-19(3)24(30)27(10-12-34(29,31)32)15-22-16-28(26-25-22)17-23-5-4-11-33-23/h4-9,11,16,18-19H,10,12-15,17H2,1-3H3
InChIKeyFCTPXGOZKUCLCU-UHFFFAOYSA-N
XLogP2.68
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one?
The IUPAC name of 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one (CID 51360527) is 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one.
What is the SMILES notation for 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one?
The canonical SMILES for 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one is CC(C)Cc1ccc(CN2C(C)C(=O)N(Cc3cn(Cc4ccco4)nn3)CCS2(=O)=O)cc1.
What is the InChIKey of 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one?
The InChIKey is FCTPXGOZKUCLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-18(2)13-20-6-8-21(9-7-20)14-29-19(3)24(30)27(10-12-34(29,31)32)15-22-16-28(26-25-22)17-23-5-4-11-33-23/h4-9,11,16,18-19H,10,12-15,17H2,1-3H3.
What are the key properties of 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one?
5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one has a molecular weight of 485.61 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]-1,1-dioxo-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 51360527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).