tris[3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl] phosphate

C42H30N9O4PS3 — CID 87639294

IUPACtris[3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl] phosphate
SMILESO=P(Oc1cccc(Nc2nc(-c3ccncc3)cs2)c1)(Oc1cccc(Nc2nc(-c3ccncc3)cs2)c1)Oc1cccc(Nc2nc(-c3ccncc3)cs2)c1
InChIInChI=1S/C42H30N9O4PS3/c52-56(53-34-7-1-4-31(22-34)46-40-49-37(25-57-40)28-10-16-43-17-11-28,54-35-8-2-5-32(23-35)47-41-50-38(26-58-41)29-12-18-44-19-13-29)55-36-9-3-6-33(24-36)48-42-51-39(27-59-42)30-14-20-45-21-15-30/h1-27H,(H,46,49)(H,47,50)(H,48,51)
InChIKeyODENYBDXUAXBCI-UHFFFAOYSA-N
MW851.94 g/mol
LogP12.12
Rot. Bonds15

About tris[3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl] phosphate

tris[3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl] phosphate (PubChem CID 87639294) has the molecular formula C42H30N9O4PS3 and a molecular weight of 851.94 g/mol. Its IUPAC name is tris[3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl] phosphate.

Molecular Properties

Compound Nametris[3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl] phosphate
PubChem CID87639294
Molecular FormulaC42H30N9O4PS3
Molecular Weight851.94 g/mol
Exact Mass851.13
IUPAC Nametris[3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl] phosphate
SMILESO=P(Oc1cccc(Nc2nc(-c3ccncc3)cs2)c1)(Oc1cccc(Nc2nc(-c3ccncc3)cs2)c1)Oc1cccc(Nc2nc(-c3ccncc3)cs2)c1
InChIInChI=1S/C42H30N9O4PS3/c52-56(53-34-7-1-4-31(22-34)46-40-49-37(25-57-40)28-10-16-43-17-11-28,54-35-8-2-5-32(23-35)47-41-50-38(26-58-41)29-12-18-44-19-13-29)55-36-9-3-6-33(24-36)48-42-51-39(27-59-42)30-14-20-45-21-15-30/h1-27H,(H,46,49)(H,47,50)(H,48,51)
InChIKeyODENYBDXUAXBCI-UHFFFAOYSA-N
XLogP12.12
TPSA158.19 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.94
LogP ≤ 512.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide
CID 142684609
N-(3-methylsulfanylphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine
CID 58910606
4-(4-fluorophenyl)-N-(3-phenoxyphenyl)-1,3-thiazol-2-amine
CID 58791434
2-(3-methoxyphenoxy)-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 110492871
N-[3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]acetamide
CID 84565354
4-methoxy-N-[4-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 5178891
N,4-dipyridin-3-yl-1,3-thiazol-2-amine
CID 2215784
N-(4-fluorophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;hydrochloride
CID 163328871
N-[4-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 3265729
N-[3-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 84564808
3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 58791547
phenyl N-(4-pyridin-4-yl-1,3-thiazol-2-yl)carbamate
CID 87406304

Frequently Asked Questions

What is the IUPAC name of tris[3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl] phosphate?
The IUPAC name of tris[3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl] phosphate (CID 87639294) is tris[3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl] phosphate.
What is the SMILES notation for tris[3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl] phosphate?
The canonical SMILES for tris[3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl] phosphate is O=P(Oc1cccc(Nc2nc(-c3ccncc3)cs2)c1)(Oc1cccc(Nc2nc(-c3ccncc3)cs2)c1)Oc1cccc(Nc2nc(-c3ccncc3)cs2)c1.
What is the InChIKey of tris[3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl] phosphate?
The InChIKey is ODENYBDXUAXBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N9O4PS3/c52-56(53-34-7-1-4-31(22-34)46-40-49-37(25-57-40)28-10-16-43-17-11-28,54-35-8-2-5-32(23-35)47-41-50-38(26-58-41)29-12-18-44-19-13-29)55-36-9-3-6-33(24-36)48-42-51-39(27-59-42)30-14-20-45-21-15-30/h1-27H,(H,46,49)(H,47,50)(H,48,51).
What are the key properties of tris[3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl] phosphate?
tris[3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl] phosphate has a molecular weight of 851.94 g/mol, XLogP of 12.12, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl] phosphate is sourced from PubChem (CID 87639294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).