2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide

C23H31N3O5S2 — CID 155465118

IUPAC2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide
SMILESCC(C)Cc1cc(C#N)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1sc(C(C)(C)O)nc1CO
InChIInChI=1S/C23H31N3O5S2/c1-13(2)7-16-8-15(11-24)9-17(14(3)4)18(16)10-20(28)26-33(30,31)21-19(12-27)25-22(32-21)23(5,6)29/h8-9,13-14,27,29H,7,10,12H2,1-6H3,(H,26,28)
InChIKeyADPRLMMWMRNEBK-UHFFFAOYSA-N
MW493.65 g/mol
LogP3.10
Rot. Bonds9

About 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide

2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide (PubChem CID 155465118) has the molecular formula C23H31N3O5S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide.

Molecular Properties

Compound Name2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide
PubChem CID155465118
Molecular FormulaC23H31N3O5S2
Molecular Weight493.65 g/mol
Exact Mass493.17
IUPAC Name2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide
SMILESCC(C)Cc1cc(C#N)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1sc(C(C)(C)O)nc1CO
InChIInChI=1S/C23H31N3O5S2/c1-13(2)7-16-8-15(11-24)9-17(14(3)4)18(16)10-20(28)26-33(30,31)21-19(12-27)25-22(32-21)23(5,6)29/h8-9,13-14,27,29H,7,10,12H2,1-6H3,(H,26,28)
InChIKeyADPRLMMWMRNEBK-UHFFFAOYSA-N
XLogP3.10
TPSA140.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide?
The IUPAC name of 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide (CID 155465118) is 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide.
What is the SMILES notation for 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide?
The canonical SMILES for 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide is CC(C)Cc1cc(C#N)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1sc(C(C)(C)O)nc1CO.
What is the InChIKey of 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide?
The InChIKey is ADPRLMMWMRNEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S2/c1-13(2)7-16-8-15(11-24)9-17(14(3)4)18(16)10-20(28)26-33(30,31)21-19(12-27)25-22(32-21)23(5,6)29/h8-9,13-14,27,29H,7,10,12H2,1-6H3,(H,26,28).
What are the key properties of 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide?
2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide has a molecular weight of 493.65 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide is sourced from PubChem (CID 155465118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).