N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-(6-methyl-2-oxo-1,3-diazinan-1-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide

C27H40N6O6SSi — CID 153429914

IUPACN-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-(6-methyl-2-oxo-1,3-diazinan-1-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(-c2ccc(C)o2)nnc1N(CC[Si](C)(C)C)S(=O)(=O)CCN1C(=O)NCCC1C
InChIInChI=1S/C27H40N6O6SSi/c1-19-13-14-28-27(34)31(19)15-17-40(35,36)32(16-18-41(5,6)7)26-30-29-25(23-12-11-20(2)39-23)33(26)24-21(37-3)9-8-10-22(24)38-4/h8-12,19H,13-18H2,1-7H3,(H,28,34)
InChIKeyZCJYWCANHFJQFP-UHFFFAOYSA-N
MW604.81 g/mol
LogP4.13
Rot. Bonds12

About N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-(6-methyl-2-oxo-1,3-diazinan-1-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide

N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-(6-methyl-2-oxo-1,3-diazinan-1-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide (PubChem CID 153429914) has the molecular formula C27H40N6O6SSi and a molecular weight of 604.81 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-(6-methyl-2-oxo-1,3-diazinan-1-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-(6-methyl-2-oxo-1,3-diazinan-1-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide
PubChem CID153429914
Molecular FormulaC27H40N6O6SSi
Molecular Weight604.81 g/mol
Exact Mass604.25
IUPAC NameN-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-(6-methyl-2-oxo-1,3-diazinan-1-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide
SMILESCOc1cccc(OC)c1-n1c(-c2ccc(C)o2)nnc1N(CC[Si](C)(C)C)S(=O)(=O)CCN1C(=O)NCCC1C
InChIInChI=1S/C27H40N6O6SSi/c1-19-13-14-28-27(34)31(19)15-17-40(35,36)32(16-18-41(5,6)7)26-30-29-25(23-12-11-20(2)39-23)33(26)24-21(37-3)9-8-10-22(24)38-4/h8-12,19H,13-18H2,1-7H3,(H,28,34)
InChIKeyZCJYWCANHFJQFP-UHFFFAOYSA-N
XLogP4.13
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.81
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-(6-methyl-2-oxo-1,3-diazinan-1-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide?
The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-(6-methyl-2-oxo-1,3-diazinan-1-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide (CID 153429914) is N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-(6-methyl-2-oxo-1,3-diazinan-1-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-(6-methyl-2-oxo-1,3-diazinan-1-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide?
The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-(6-methyl-2-oxo-1,3-diazinan-1-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide is COc1cccc(OC)c1-n1c(-c2ccc(C)o2)nnc1N(CC[Si](C)(C)C)S(=O)(=O)CCN1C(=O)NCCC1C.
What is the InChIKey of N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-(6-methyl-2-oxo-1,3-diazinan-1-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide?
The InChIKey is ZCJYWCANHFJQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O6SSi/c1-19-13-14-28-27(34)31(19)15-17-40(35,36)32(16-18-41(5,6)7)26-30-29-25(23-12-11-20(2)39-23)33(26)24-21(37-3)9-8-10-22(24)38-4/h8-12,19H,13-18H2,1-7H3,(H,28,34).
What are the key properties of N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-(6-methyl-2-oxo-1,3-diazinan-1-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide?
N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-(6-methyl-2-oxo-1,3-diazinan-1-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide has a molecular weight of 604.81 g/mol, XLogP of 4.13, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-2-(6-methyl-2-oxo-1,3-diazinan-1-yl)-N-(2-trimethylsilylethyl)ethanesulfonamide is sourced from PubChem (CID 153429914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).