2-[methyl-[[5-methyl-2-[4-[6-[4-[[[2-(2-methylphenoxy)-3-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]phenyl]-1,3-oxazol-4-yl]methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide

C45H44N8O4S — CID 142506807

IUPAC2-[methyl-[[5-methyl-2-[4-[6-[4-[[[2-(2-methylphenoxy)-3-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]phenyl]-1,3-oxazol-4-yl]methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1ccccc1Oc1ncccc1NCc1csc(-c2ccc(-c3ccc(-c4nc(CN(C)CC(=O)Nc5ccc(N6CCOCC6)cc5)c(C)o4)cc3)cn2)n1
InChIInChI=1S/C45H44N8O4S/c1-30-7-4-5-9-41(30)57-44-38(8-6-20-46-44)48-26-36-29-58-45(50-36)39-19-14-34(25-47-39)32-10-12-33(13-11-32)43-51-40(31(2)56-43)27-52(3)28-42(54)49-35-15-17-37(18-16-35)53-21-23-55-24-22-53/h4-20,25,29,48H,21-24,26-28H2,1-3H3,(H,49,54)
InChIKeyLYYPRFVDGKPQMW-UHFFFAOYSA-N
MW792.97 g/mol
LogP8.85
Rot. Bonds14

About 2-[methyl-[[5-methyl-2-[4-[6-[4-[[[2-(2-methylphenoxy)-3-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]phenyl]-1,3-oxazol-4-yl]methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide

2-[methyl-[[5-methyl-2-[4-[6-[4-[[[2-(2-methylphenoxy)-3-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]phenyl]-1,3-oxazol-4-yl]methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 142506807) has the molecular formula C45H44N8O4S and a molecular weight of 792.97 g/mol. Its IUPAC name is 2-[methyl-[[5-methyl-2-[4-[6-[4-[[[2-(2-methylphenoxy)-3-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]phenyl]-1,3-oxazol-4-yl]methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[[5-methyl-2-[4-[6-[4-[[[2-(2-methylphenoxy)-3-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]phenyl]-1,3-oxazol-4-yl]methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID142506807
Molecular FormulaC45H44N8O4S
Molecular Weight792.97 g/mol
Exact Mass792.32
IUPAC Name2-[methyl-[[5-methyl-2-[4-[6-[4-[[[2-(2-methylphenoxy)-3-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]phenyl]-1,3-oxazol-4-yl]methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCc1ccccc1Oc1ncccc1NCc1csc(-c2ccc(-c3ccc(-c4nc(CN(C)CC(=O)Nc5ccc(N6CCOCC6)cc5)c(C)o4)cc3)cn2)n1
InChIInChI=1S/C45H44N8O4S/c1-30-7-4-5-9-41(30)57-44-38(8-6-20-46-44)48-26-36-29-58-45(50-36)39-19-14-34(25-47-39)32-10-12-33(13-11-32)43-51-40(31(2)56-43)27-52(3)28-42(54)49-35-15-17-37(18-16-35)53-21-23-55-24-22-53/h4-20,25,29,48H,21-24,26-28H2,1-3H3,(H,49,54)
InChIKeyLYYPRFVDGKPQMW-UHFFFAOYSA-N
XLogP8.85
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.97
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[methyl-[[5-methyl-2-[4-[6-[4-[[[2-(2-methylphenoxy)-3-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]phenyl]-1,3-oxazol-4-yl]methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[5-methyl-2-[4-[6-[4-[[[2-(2-methylphenoxy)-3-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]phenyl]-1,3-oxazol-4-yl]methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[methyl-[[5-methyl-2-[4-[6-[4-[[[2-(2-methylphenoxy)-3-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]phenyl]-1,3-oxazol-4-yl]methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 142506807) is 2-[methyl-[[5-methyl-2-[4-[6-[4-[[[2-(2-methylphenoxy)-3-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]phenyl]-1,3-oxazol-4-yl]methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[methyl-[[5-methyl-2-[4-[6-[4-[[[2-(2-methylphenoxy)-3-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]phenyl]-1,3-oxazol-4-yl]methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[methyl-[[5-methyl-2-[4-[6-[4-[[[2-(2-methylphenoxy)-3-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]phenyl]-1,3-oxazol-4-yl]methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide is Cc1ccccc1Oc1ncccc1NCc1csc(-c2ccc(-c3ccc(-c4nc(CN(C)CC(=O)Nc5ccc(N6CCOCC6)cc5)c(C)o4)cc3)cn2)n1.
What is the InChIKey of 2-[methyl-[[5-methyl-2-[4-[6-[4-[[[2-(2-methylphenoxy)-3-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]phenyl]-1,3-oxazol-4-yl]methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is LYYPRFVDGKPQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N8O4S/c1-30-7-4-5-9-41(30)57-44-38(8-6-20-46-44)48-26-36-29-58-45(50-36)39-19-14-34(25-47-39)32-10-12-33(13-11-32)43-51-40(31(2)56-43)27-52(3)28-42(54)49-35-15-17-37(18-16-35)53-21-23-55-24-22-53/h4-20,25,29,48H,21-24,26-28H2,1-3H3,(H,49,54).
What are the key properties of 2-[methyl-[[5-methyl-2-[4-[6-[4-[[[2-(2-methylphenoxy)-3-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]phenyl]-1,3-oxazol-4-yl]methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[methyl-[[5-methyl-2-[4-[6-[4-[[[2-(2-methylphenoxy)-3-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]phenyl]-1,3-oxazol-4-yl]methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 792.97 g/mol, XLogP of 8.85, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[5-methyl-2-[4-[6-[4-[[[2-(2-methylphenoxy)-3-pyridinyl]amino]methyl]-1,3-thiazol-2-yl]-3-pyridinyl]phenyl]-1,3-oxazol-4-yl]methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 142506807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).