2-(5-fluoro-2-hydroxyphenyl)-2-[[4-(1H-indol-5-yl)-2-methylphenyl]methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide

C28H25FN4O2S — CID 166911175

IUPAC2-(5-fluoro-2-hydroxyphenyl)-2-[[4-(1H-indol-5-yl)-2-methylphenyl]methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1cc(-c2ccc3[nH]ccc3c2)ccc1CN(C)C(C(=O)Nc1nccs1)c1cc(F)ccc1O
InChIInChI=1S/C28H25FN4O2S/c1-17-13-18(19-5-7-24-20(14-19)9-10-30-24)3-4-21(17)16-33(2)26(23-15-22(29)6-8-25(23)34)27(35)32-28-31-11-12-36-28/h3-15,26,30,34H,16H2,1-2H3,(H,31,32,35)
InChIKeyDCTIRRFGHUJPSR-UHFFFAOYSA-N
MW500.60 g/mol
LogP6.26
Rot. Bonds7

About 2-(5-fluoro-2-hydroxyphenyl)-2-[[4-(1H-indol-5-yl)-2-methylphenyl]methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide

2-(5-fluoro-2-hydroxyphenyl)-2-[[4-(1H-indol-5-yl)-2-methylphenyl]methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 166911175) has the molecular formula C28H25FN4O2S and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-(5-fluoro-2-hydroxyphenyl)-2-[[4-(1H-indol-5-yl)-2-methylphenyl]methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(5-fluoro-2-hydroxyphenyl)-2-[[4-(1H-indol-5-yl)-2-methylphenyl]methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID166911175
Molecular FormulaC28H25FN4O2S
Molecular Weight500.60 g/mol
Exact Mass500.17
IUPAC Name2-(5-fluoro-2-hydroxyphenyl)-2-[[4-(1H-indol-5-yl)-2-methylphenyl]methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1cc(-c2ccc3[nH]ccc3c2)ccc1CN(C)C(C(=O)Nc1nccs1)c1cc(F)ccc1O
InChIInChI=1S/C28H25FN4O2S/c1-17-13-18(19-5-7-24-20(14-19)9-10-30-24)3-4-21(17)16-33(2)26(23-15-22(29)6-8-25(23)34)27(35)32-28-31-11-12-36-28/h3-15,26,30,34H,16H2,1-2H3,(H,31,32,35)
InChIKeyDCTIRRFGHUJPSR-UHFFFAOYSA-N
XLogP6.26
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-hydroxyphenyl)-2-[[4-(1H-indol-5-yl)-2-methylphenyl]methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(5-fluoro-2-hydroxyphenyl)-2-[[4-(1H-indol-5-yl)-2-methylphenyl]methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide (CID 166911175) is 2-(5-fluoro-2-hydroxyphenyl)-2-[[4-(1H-indol-5-yl)-2-methylphenyl]methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(5-fluoro-2-hydroxyphenyl)-2-[[4-(1H-indol-5-yl)-2-methylphenyl]methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(5-fluoro-2-hydroxyphenyl)-2-[[4-(1H-indol-5-yl)-2-methylphenyl]methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide is Cc1cc(-c2ccc3[nH]ccc3c2)ccc1CN(C)C(C(=O)Nc1nccs1)c1cc(F)ccc1O.
What is the InChIKey of 2-(5-fluoro-2-hydroxyphenyl)-2-[[4-(1H-indol-5-yl)-2-methylphenyl]methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is DCTIRRFGHUJPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2S/c1-17-13-18(19-5-7-24-20(14-19)9-10-30-24)3-4-21(17)16-33(2)26(23-15-22(29)6-8-25(23)34)27(35)32-28-31-11-12-36-28/h3-15,26,30,34H,16H2,1-2H3,(H,31,32,35).
What are the key properties of 2-(5-fluoro-2-hydroxyphenyl)-2-[[4-(1H-indol-5-yl)-2-methylphenyl]methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide?
2-(5-fluoro-2-hydroxyphenyl)-2-[[4-(1H-indol-5-yl)-2-methylphenyl]methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 500.60 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-hydroxyphenyl)-2-[[4-(1H-indol-5-yl)-2-methylphenyl]methyl-methylamino]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 166911175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).