N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide

C24H38N2O7S — CID 178063217

IUPACN-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide
SMILESCCOCCOCCOCCOCCOCCOc1cc(-c2sn(C)c2C)ccc1CNC=O
InChIInChI=1S/C24H38N2O7S/c1-4-28-7-8-29-9-10-30-11-12-31-13-14-32-15-16-33-23-17-21(24-20(2)26(3)34-24)5-6-22(23)18-25-19-27/h5-6,17,19H,4,7-16,18H2,1-3H3,(H,25,27)
InChIKeyHVJXFKHMUIHGLT-UHFFFAOYSA-N
MW498.64 g/mol
LogP2.79
Rot. Bonds21

About N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide

N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide (PubChem CID 178063217) has the molecular formula C24H38N2O7S and a molecular weight of 498.64 g/mol. Its IUPAC name is N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide
PubChem CID178063217
Molecular FormulaC24H38N2O7S
Molecular Weight498.64 g/mol
Exact Mass498.24
IUPAC NameN-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide
SMILESCCOCCOCCOCCOCCOCCOc1cc(-c2sn(C)c2C)ccc1CNC=O
InChIInChI=1S/C24H38N2O7S/c1-4-28-7-8-29-9-10-30-11-12-31-13-14-32-15-16-33-23-17-21(24-20(2)26(3)34-24)5-6-22(23)18-25-19-27/h5-6,17,19H,4,7-16,18H2,1-3H3,(H,25,27)
InChIKeyHVJXFKHMUIHGLT-UHFFFAOYSA-N
XLogP2.79
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide?
The IUPAC name of N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide (CID 178063217) is N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide.
What is the SMILES notation for N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide?
The canonical SMILES for N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide is CCOCCOCCOCCOCCOCCOc1cc(-c2sn(C)c2C)ccc1CNC=O.
What is the InChIKey of N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide?
The InChIKey is HVJXFKHMUIHGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O7S/c1-4-28-7-8-29-9-10-30-11-12-31-13-14-32-15-16-33-23-17-21(24-20(2)26(3)34-24)5-6-22(23)18-25-19-27/h5-6,17,19H,4,7-16,18H2,1-3H3,(H,25,27).
What are the key properties of N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide?
N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide has a molecular weight of 498.64 g/mol, XLogP of 2.79, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dimethylthiazet-4-yl)-2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]formamide is sourced from PubChem (CID 178063217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).