1-[3-(1-methylsulfanylethyl)-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea

C36H43N7O4S2 — CID 68927580

IUPAC1-[3-(1-methylsulfanylethyl)-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
SMILESCSC(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(C(C)C)n3c2)n(-c2cccc(OCCOC3CCCCO3)c2)n1
InChIInChI=1S/C36H43N7O4S2/c1-24(2)35-40-39-32-16-15-29(23-42(32)35)49-31-13-6-5-10-26(31)22-37-36(44)38-33-21-30(25(3)48-4)41-43(33)27-11-9-12-28(20-27)45-18-19-47-34-14-7-8-17-46-34/h5-6,9-13,15-16,20-21,23-25,34H,7-8,14,17-19,22H2,1-4H3,(H2,37,38,44)
InChIKeyJKQJQPHTNCSTKJ-UHFFFAOYSA-N
MW701.92 g/mol
LogP7.86
Rot. Bonds14

About 1-[3-(1-methylsulfanylethyl)-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea

1-[3-(1-methylsulfanylethyl)-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (PubChem CID 68927580) has the molecular formula C36H43N7O4S2 and a molecular weight of 701.92 g/mol. Its IUPAC name is 1-[3-(1-methylsulfanylethyl)-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-(1-methylsulfanylethyl)-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
PubChem CID68927580
Molecular FormulaC36H43N7O4S2
Molecular Weight701.92 g/mol
Exact Mass701.28
IUPAC Name1-[3-(1-methylsulfanylethyl)-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
SMILESCSC(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(C(C)C)n3c2)n(-c2cccc(OCCOC3CCCCO3)c2)n1
InChIInChI=1S/C36H43N7O4S2/c1-24(2)35-40-39-32-16-15-29(23-42(32)35)49-31-13-6-5-10-26(31)22-37-36(44)38-33-21-30(25(3)48-4)41-43(33)27-11-9-12-28(20-27)45-18-19-47-34-14-7-8-17-46-34/h5-6,9-13,15-16,20-21,23-25,34H,7-8,14,17-19,22H2,1-4H3,(H2,37,38,44)
InChIKeyJKQJQPHTNCSTKJ-UHFFFAOYSA-N
XLogP7.86
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.92
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[3-(1-methylsulfanylethyl)-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylsulfanylethyl)-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
The IUPAC name of 1-[3-(1-methylsulfanylethyl)-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (CID 68927580) is 1-[3-(1-methylsulfanylethyl)-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[3-(1-methylsulfanylethyl)-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
The canonical SMILES for 1-[3-(1-methylsulfanylethyl)-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea is CSC(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(C(C)C)n3c2)n(-c2cccc(OCCOC3CCCCO3)c2)n1.
What is the InChIKey of 1-[3-(1-methylsulfanylethyl)-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
The InChIKey is JKQJQPHTNCSTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O4S2/c1-24(2)35-40-39-32-16-15-29(23-42(32)35)49-31-13-6-5-10-26(31)22-37-36(44)38-33-21-30(25(3)48-4)41-43(33)27-11-9-12-28(20-27)45-18-19-47-34-14-7-8-17-46-34/h5-6,9-13,15-16,20-21,23-25,34H,7-8,14,17-19,22H2,1-4H3,(H2,37,38,44).
What are the key properties of 1-[3-(1-methylsulfanylethyl)-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
1-[3-(1-methylsulfanylethyl)-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea has a molecular weight of 701.92 g/mol, XLogP of 7.86, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylsulfanylethyl)-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea is sourced from PubChem (CID 68927580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).