2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]-N-pyridazin-3-ylacetamide

C24H26ClN3O2S — CID 162522767

IUPAC2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]-N-pyridazin-3-ylacetamide
SMILESCc1cc(CSCC(=O)Nc2cccnn2)cc(Cl)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C24H26ClN3O2S/c1-15(2)19-10-17(6-7-22(19)29)11-20-16(3)9-18(12-21(20)25)13-31-14-24(30)27-23-5-4-8-26-28-23/h4-10,12,15,29H,11,13-14H2,1-3H3,(H,27,28,30)
InChIKeyYFWCSRGNMJIEJO-UHFFFAOYSA-N
MW456.01 g/mol
LogP5.73
Rot. Bonds8

About 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]-N-pyridazin-3-ylacetamide

2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]-N-pyridazin-3-ylacetamide (PubChem CID 162522767) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]-N-pyridazin-3-ylacetamide.

Molecular Properties

Compound Name2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]-N-pyridazin-3-ylacetamide
PubChem CID162522767
Molecular FormulaC24H26ClN3O2S
Molecular Weight456.01 g/mol
Exact Mass455.14
IUPAC Name2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]-N-pyridazin-3-ylacetamide
SMILESCc1cc(CSCC(=O)Nc2cccnn2)cc(Cl)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C24H26ClN3O2S/c1-15(2)19-10-17(6-7-22(19)29)11-20-16(3)9-18(12-21(20)25)13-31-14-24(30)27-23-5-4-8-26-28-23/h4-10,12,15,29H,11,13-14H2,1-3H3,(H,27,28,30)
InChIKeyYFWCSRGNMJIEJO-UHFFFAOYSA-N
XLogP5.73
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]-N-pyridazin-3-ylacetamide?
The IUPAC name of 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]-N-pyridazin-3-ylacetamide (CID 162522767) is 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]-N-pyridazin-3-ylacetamide.
What is the SMILES notation for 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]-N-pyridazin-3-ylacetamide?
The canonical SMILES for 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]-N-pyridazin-3-ylacetamide is Cc1cc(CSCC(=O)Nc2cccnn2)cc(Cl)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]-N-pyridazin-3-ylacetamide?
The InChIKey is YFWCSRGNMJIEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2S/c1-15(2)19-10-17(6-7-22(19)29)11-20-16(3)9-18(12-21(20)25)13-31-14-24(30)27-23-5-4-8-26-28-23/h4-10,12,15,29H,11,13-14H2,1-3H3,(H,27,28,30).
What are the key properties of 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]-N-pyridazin-3-ylacetamide?
2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]-N-pyridazin-3-ylacetamide has a molecular weight of 456.01 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]-N-pyridazin-3-ylacetamide is sourced from PubChem (CID 162522767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).