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

C25H31N5O4S — CID 46902630

IUPAC5-[[1-(furan-2-ylmethyl)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(Cc4ccco4)nn3)CCS2(=O)=O)cc1
InChIInChI=1S/C25H31N5O4S/c1-3-4-5-7-21-9-11-22(12-10-21)16-30-20(2)25(31)28(13-15-35(30,32)33)17-23-18-29(27-26-23)19-24-8-6-14-34-24/h5-12,14,18,20H,3-4,13,15-17,19H2,1-2H3/b7-5+
InChIKeyPGXUJKBSFTVXKZ-FNORWQNLSA-N
MW497.62 g/mol
LogP3.30
Rot. Bonds9

About 5-[[1-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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 46902630) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 5-[[1-(furan-2-ylmethyl)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-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one
PubChem CID46902630
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Name5-[[1-(furan-2-ylmethyl)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(Cc4ccco4)nn3)CCS2(=O)=O)cc1
InChIInChI=1S/C25H31N5O4S/c1-3-4-5-7-21-9-11-22(12-10-21)16-30-20(2)25(31)28(13-15-35(30,32)33)17-23-18-29(27-26-23)19-24-8-6-14-34-24/h5-12,14,18,20H,3-4,13,15-17,19H2,1-2H3/b7-5+
InChIKeyPGXUJKBSFTVXKZ-FNORWQNLSA-N
XLogP3.30
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.30
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-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one?
The IUPAC name of 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one (CID 46902630) is 5-[[1-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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(Cc4ccco4)nn3)CCS2(=O)=O)cc1.
What is the InChIKey of 5-[[1-(furan-2-ylmethyl)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 PGXUJKBSFTVXKZ-FNORWQNLSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-3-4-5-7-21-9-11-22(12-10-21)16-30-20(2)25(31)28(13-15-35(30,32)33)17-23-18-29(27-26-23)19-24-8-6-14-34-24/h5-12,14,18,20H,3-4,13,15-17,19H2,1-2H3/b7-5+.
What are the key properties of 5-[[1-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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 497.62 g/mol, XLogP of 3.30, 9 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-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).