3-[4-[3-[2-(benzimidazol-1-yl)-4-phenyl-1,3-thiazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid

C30H31N4O4PS — CID 21088554

IUPAC3-[4-[3-[2-(benzimidazol-1-yl)-4-phenyl-1,3-thiazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid
SMILESCCC(CC)(c1ccc(NC(=O)CCc2sc(-n3cnc4ccccc43)nc2-c2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C30H31N4O4PS/c1-3-30(4-2,39(36,37)38)22-14-16-23(17-15-22)32-27(35)19-18-26-28(21-10-6-5-7-11-21)33-29(40-26)34-20-31-24-12-8-9-13-25(24)34/h5-17,20H,3-4,18-19H2,1-2H3,(H,32,35)(H2,36,37,38)
InChIKeyOYTWSPLONWSTDD-UHFFFAOYSA-N
MW574.64 g/mol
LogP6.91
Rot. Bonds10

About 3-[4-[3-[2-(benzimidazol-1-yl)-4-phenyl-1,3-thiazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid

3-[4-[3-[2-(benzimidazol-1-yl)-4-phenyl-1,3-thiazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid (PubChem CID 21088554) has the molecular formula C30H31N4O4PS and a molecular weight of 574.64 g/mol. Its IUPAC name is 3-[4-[3-[2-(benzimidazol-1-yl)-4-phenyl-1,3-thiazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[4-[3-[2-(benzimidazol-1-yl)-4-phenyl-1,3-thiazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid
PubChem CID21088554
Molecular FormulaC30H31N4O4PS
Molecular Weight574.64 g/mol
Exact Mass574.18
IUPAC Name3-[4-[3-[2-(benzimidazol-1-yl)-4-phenyl-1,3-thiazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid
SMILESCCC(CC)(c1ccc(NC(=O)CCc2sc(-n3cnc4ccccc43)nc2-c2ccccc2)cc1)P(=O)(O)O
InChIInChI=1S/C30H31N4O4PS/c1-3-30(4-2,39(36,37)38)22-14-16-23(17-15-22)32-27(35)19-18-26-28(21-10-6-5-7-11-21)33-29(40-26)34-20-31-24-12-8-9-13-25(24)34/h5-17,20H,3-4,18-19H2,1-2H3,(H,32,35)(H2,36,37,38)
InChIKeyOYTWSPLONWSTDD-UHFFFAOYSA-N
XLogP6.91
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-(benzimidazol-1-yl)-4-phenyl-1,3-thiazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[4-[3-[2-(benzimidazol-1-yl)-4-phenyl-1,3-thiazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid (CID 21088554) is 3-[4-[3-[2-(benzimidazol-1-yl)-4-phenyl-1,3-thiazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[4-[3-[2-(benzimidazol-1-yl)-4-phenyl-1,3-thiazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[4-[3-[2-(benzimidazol-1-yl)-4-phenyl-1,3-thiazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid is CCC(CC)(c1ccc(NC(=O)CCc2sc(-n3cnc4ccccc43)nc2-c2ccccc2)cc1)P(=O)(O)O.
What is the InChIKey of 3-[4-[3-[2-(benzimidazol-1-yl)-4-phenyl-1,3-thiazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid?
The InChIKey is OYTWSPLONWSTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N4O4PS/c1-3-30(4-2,39(36,37)38)22-14-16-23(17-15-22)32-27(35)19-18-26-28(21-10-6-5-7-11-21)33-29(40-26)34-20-31-24-12-8-9-13-25(24)34/h5-17,20H,3-4,18-19H2,1-2H3,(H,32,35)(H2,36,37,38).
What are the key properties of 3-[4-[3-[2-(benzimidazol-1-yl)-4-phenyl-1,3-thiazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid?
3-[4-[3-[2-(benzimidazol-1-yl)-4-phenyl-1,3-thiazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid has a molecular weight of 574.64 g/mol, XLogP of 6.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-(benzimidazol-1-yl)-4-phenyl-1,3-thiazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 21088554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).