N-[4-[5-(4-ethylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanyl-3-methylimidazol-4-yl]-2-pyridinyl]acetamide;3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol

C41H46FN7O4S2 — CID 142830706

IUPACN-[4-[5-(4-ethylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanyl-3-methylimidazol-4-yl]-2-pyridinyl]acetamide;3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol
SMILESCCc1ccc(-c2nc(SCC(C)CO)n(C)c2-c2ccnc(NC(C)=O)c2)cc1.Cn1c(SCC(O)CO)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C23H28N4O2S.C18H18FN3O2S/c1-5-17-6-8-18(9-7-17)21-22(19-10-11-24-20(12-19)25-16(3)29)27(4)23(26-21)30-14-15(2)13-28;1-22-17(13-6-8-20-9-7-13)16(12-2-4-14(19)5-3-12)21-18(22)25-11-15(24)10-23/h6-12,15,28H,5,13-14H2,1-4H3,(H,24,25,29);2-9,15,23-24H,10-11H2,1H3
InChIKeyZYOYQFANQOYWPP-UHFFFAOYSA-N
MW784.00 g/mol
LogP7.12
Rot. Bonds14

About N-[4-[5-(4-ethylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanyl-3-methylimidazol-4-yl]-2-pyridinyl]acetamide;3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol

N-[4-[5-(4-ethylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanyl-3-methylimidazol-4-yl]-2-pyridinyl]acetamide;3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol (PubChem CID 142830706) has the molecular formula C41H46FN7O4S2 and a molecular weight of 784.00 g/mol. Its IUPAC name is N-[4-[5-(4-ethylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanyl-3-methylimidazol-4-yl]-2-pyridinyl]acetamide;3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound NameN-[4-[5-(4-ethylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanyl-3-methylimidazol-4-yl]-2-pyridinyl]acetamide;3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol
PubChem CID142830706
Molecular FormulaC41H46FN7O4S2
Molecular Weight784.00 g/mol
Exact Mass783.30
IUPAC NameN-[4-[5-(4-ethylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanyl-3-methylimidazol-4-yl]-2-pyridinyl]acetamide;3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol
SMILESCCc1ccc(-c2nc(SCC(C)CO)n(C)c2-c2ccnc(NC(C)=O)c2)cc1.Cn1c(SCC(O)CO)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C23H28N4O2S.C18H18FN3O2S/c1-5-17-6-8-18(9-7-17)21-22(19-10-11-24-20(12-19)25-16(3)29)27(4)23(26-21)30-14-15(2)13-28;1-22-17(13-6-8-20-9-7-13)16(12-2-4-14(19)5-3-12)21-18(22)25-11-15(24)10-23/h6-12,15,28H,5,13-14H2,1-4H3,(H,24,25,29);2-9,15,23-24H,10-11H2,1H3
InChIKeyZYOYQFANQOYWPP-UHFFFAOYSA-N
XLogP7.12
TPSA151.21 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.00
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[4-[5-(4-ethylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanyl-3-methylimidazol-4-yl]-2-pyridinyl]acetamide;3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-ethylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanyl-3-methylimidazol-4-yl]-2-pyridinyl]acetamide;3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol?
The IUPAC name of N-[4-[5-(4-ethylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanyl-3-methylimidazol-4-yl]-2-pyridinyl]acetamide;3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol (CID 142830706) is N-[4-[5-(4-ethylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanyl-3-methylimidazol-4-yl]-2-pyridinyl]acetamide;3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol.
What is the SMILES notation for N-[4-[5-(4-ethylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanyl-3-methylimidazol-4-yl]-2-pyridinyl]acetamide;3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol?
The canonical SMILES for N-[4-[5-(4-ethylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanyl-3-methylimidazol-4-yl]-2-pyridinyl]acetamide;3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol is CCc1ccc(-c2nc(SCC(C)CO)n(C)c2-c2ccnc(NC(C)=O)c2)cc1.Cn1c(SCC(O)CO)nc(-c2ccc(F)cc2)c1-c1ccncc1.
What is the InChIKey of N-[4-[5-(4-ethylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanyl-3-methylimidazol-4-yl]-2-pyridinyl]acetamide;3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol?
The InChIKey is ZYOYQFANQOYWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S.C18H18FN3O2S/c1-5-17-6-8-18(9-7-17)21-22(19-10-11-24-20(12-19)25-16(3)29)27(4)23(26-21)30-14-15(2)13-28;1-22-17(13-6-8-20-9-7-13)16(12-2-4-14(19)5-3-12)21-18(22)25-11-15(24)10-23/h6-12,15,28H,5,13-14H2,1-4H3,(H,24,25,29);2-9,15,23-24H,10-11H2,1H3.
What are the key properties of N-[4-[5-(4-ethylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanyl-3-methylimidazol-4-yl]-2-pyridinyl]acetamide;3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol?
N-[4-[5-(4-ethylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanyl-3-methylimidazol-4-yl]-2-pyridinyl]acetamide;3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol has a molecular weight of 784.00 g/mol, XLogP of 7.12, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-ethylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanyl-3-methylimidazol-4-yl]-2-pyridinyl]acetamide;3-[4-(4-fluorophenyl)-1-methyl-5-pyridin-4-ylimidazol-2-yl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 142830706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).