N-[bis(diethoxyphosphoryl)methyl]-5-phenyl-1,3-thiazol-2-amine

C18H28N2O6P2S — CID 11733265

IUPACN-[bis(diethoxyphosphoryl)methyl]-5-phenyl-1,3-thiazol-2-amine
SMILESCCOP(=O)(OCC)C(Nc1ncc(-c2ccccc2)s1)P(=O)(OCC)OCC
InChIInChI=1S/C18H28N2O6P2S/c1-5-23-27(21,24-6-2)18(28(22,25-7-3)26-8-4)20-17-19-14-16(29-17)15-12-10-9-11-13-15/h9-14,18H,5-8H2,1-4H3,(H,19,20)
InChIKeyLCGHDOOSOQBHDW-UHFFFAOYSA-N
MW462.45 g/mol
LogP6.04
Rot. Bonds13

About N-[bis(diethoxyphosphoryl)methyl]-5-phenyl-1,3-thiazol-2-amine

N-[bis(diethoxyphosphoryl)methyl]-5-phenyl-1,3-thiazol-2-amine (PubChem CID 11733265) has the molecular formula C18H28N2O6P2S and a molecular weight of 462.45 g/mol. Its IUPAC name is N-[bis(diethoxyphosphoryl)methyl]-5-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[bis(diethoxyphosphoryl)methyl]-5-phenyl-1,3-thiazol-2-amine
PubChem CID11733265
Molecular FormulaC18H28N2O6P2S
Molecular Weight462.45 g/mol
Exact Mass462.11
IUPAC NameN-[bis(diethoxyphosphoryl)methyl]-5-phenyl-1,3-thiazol-2-amine
SMILESCCOP(=O)(OCC)C(Nc1ncc(-c2ccccc2)s1)P(=O)(OCC)OCC
InChIInChI=1S/C18H28N2O6P2S/c1-5-23-27(21,24-6-2)18(28(22,25-7-3)26-8-4)20-17-19-14-16(29-17)15-12-10-9-11-13-15/h9-14,18H,5-8H2,1-4H3,(H,19,20)
InChIKeyLCGHDOOSOQBHDW-UHFFFAOYSA-N
XLogP6.04
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-5-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[bis(diethoxyphosphoryl)methyl]-5-phenyl-1,3-thiazol-2-amine (CID 11733265) is N-[bis(diethoxyphosphoryl)methyl]-5-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[bis(diethoxyphosphoryl)methyl]-5-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[bis(diethoxyphosphoryl)methyl]-5-phenyl-1,3-thiazol-2-amine is CCOP(=O)(OCC)C(Nc1ncc(-c2ccccc2)s1)P(=O)(OCC)OCC.
What is the InChIKey of N-[bis(diethoxyphosphoryl)methyl]-5-phenyl-1,3-thiazol-2-amine?
The InChIKey is LCGHDOOSOQBHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O6P2S/c1-5-23-27(21,24-6-2)18(28(22,25-7-3)26-8-4)20-17-19-14-16(29-17)15-12-10-9-11-13-15/h9-14,18H,5-8H2,1-4H3,(H,19,20).
What are the key properties of N-[bis(diethoxyphosphoryl)methyl]-5-phenyl-1,3-thiazol-2-amine?
N-[bis(diethoxyphosphoryl)methyl]-5-phenyl-1,3-thiazol-2-amine has a molecular weight of 462.45 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(diethoxyphosphoryl)methyl]-5-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 11733265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).