N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-diethoxyphosphorylmethyl]benzamide

C20H23N4O4PS — CID 39868584

IUPACN-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-diethoxyphosphorylmethyl]benzamide
SMILESCCOP(=O)(OCC)[C@H](NC(=O)c1ccccc1)c1nnc(Nc2ccccc2)s1
InChIInChI=1S/C20H23N4O4PS/c1-3-27-29(26,28-4-2)18(22-17(25)15-11-7-5-8-12-15)19-23-24-20(30-19)21-16-13-9-6-10-14-16/h5-14,18H,3-4H2,1-2H3,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyNYOYVDANIBJAAE-SFHVURJKSA-N
MW446.47 g/mol
LogP4.98
Rot. Bonds10

About N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-diethoxyphosphorylmethyl]benzamide

N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-diethoxyphosphorylmethyl]benzamide (PubChem CID 39868584) has the molecular formula C20H23N4O4PS and a molecular weight of 446.47 g/mol. Its IUPAC name is N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-diethoxyphosphorylmethyl]benzamide.

Molecular Properties

Compound NameN-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-diethoxyphosphorylmethyl]benzamide
PubChem CID39868584
Molecular FormulaC20H23N4O4PS
Molecular Weight446.47 g/mol
Exact Mass446.12
IUPAC NameN-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-diethoxyphosphorylmethyl]benzamide
SMILESCCOP(=O)(OCC)[C@H](NC(=O)c1ccccc1)c1nnc(Nc2ccccc2)s1
InChIInChI=1S/C20H23N4O4PS/c1-3-27-29(26,28-4-2)18(22-17(25)15-11-7-5-8-12-15)19-23-24-20(30-19)21-16-13-9-6-10-14-16/h5-14,18H,3-4H2,1-2H3,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyNYOYVDANIBJAAE-SFHVURJKSA-N
XLogP4.98
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-diethoxyphosphorylmethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-diethoxyphosphorylmethyl]benzamide?
The IUPAC name of N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-diethoxyphosphorylmethyl]benzamide (CID 39868584) is N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-diethoxyphosphorylmethyl]benzamide.
What is the SMILES notation for N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-diethoxyphosphorylmethyl]benzamide?
The canonical SMILES for N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-diethoxyphosphorylmethyl]benzamide is CCOP(=O)(OCC)[C@H](NC(=O)c1ccccc1)c1nnc(Nc2ccccc2)s1.
What is the InChIKey of N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-diethoxyphosphorylmethyl]benzamide?
The InChIKey is NYOYVDANIBJAAE-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N4O4PS/c1-3-27-29(26,28-4-2)18(22-17(25)15-11-7-5-8-12-15)19-23-24-20(30-19)21-16-13-9-6-10-14-16/h5-14,18H,3-4H2,1-2H3,(H,21,24)(H,22,25)/t18-/m0/s1.
What are the key properties of N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-diethoxyphosphorylmethyl]benzamide?
N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-diethoxyphosphorylmethyl]benzamide has a molecular weight of 446.47 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-anilino-1,3,4-thiadiazol-2-yl)-diethoxyphosphorylmethyl]benzamide is sourced from PubChem (CID 39868584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).