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

C26H27N5O4S — CID 46902968

IUPAC5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one
SMILESCC1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H27N5O4S/c1-20-26(32)29(17-24-18-30(28-27-24)19-25-8-5-14-35-25)13-15-36(33,34)31(20)16-21-9-11-23(12-10-21)22-6-3-2-4-7-22/h2-12,14,18,20H,13,15-17,19H2,1H3
InChIKeyZNDVDSLFWZYCNH-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.15
Rot. Bonds7

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

5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one (PubChem CID 46902968) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)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-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one
PubChem CID46902968
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC Name5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one
SMILESCC1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H27N5O4S/c1-20-26(32)29(17-24-18-30(28-27-24)19-25-8-5-14-35-25)13-15-36(33,34)31(20)16-21-9-11-23(12-10-21)22-6-3-2-4-7-22/h2-12,14,18,20H,13,15-17,19H2,1H3
InChIKeyZNDVDSLFWZYCNH-UHFFFAOYSA-N
XLogP3.15
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.15
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-phenylphenyl)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-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one (CID 46902968) is 5-[[1-(furan-2-ylmethyl)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-(furan-2-ylmethyl)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-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one is CC1C(=O)N(Cc2cn(Cc3ccco3)nn2)CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one?
The InChIKey is ZNDVDSLFWZYCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-20-26(32)29(17-24-18-30(28-27-24)19-25-8-5-14-35-25)13-15-36(33,34)31(20)16-21-9-11-23(12-10-21)22-6-3-2-4-7-22/h2-12,14,18,20H,13,15-17,19H2,1H3.
What are the key properties of 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one?
5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one has a molecular weight of 505.60 g/mol, XLogP of 3.15, 7 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-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one is sourced from PubChem (CID 46902968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).