5-[4-(5,7-dimethoxy-4-thiomorpholin-4-ylquinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxypentanamide

C27H34N4O5S — CID 162643631

IUPAC5-[4-(5,7-dimethoxy-4-thiomorpholin-4-ylquinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxypentanamide
SMILESCOc1cc(OC)c2c(N3CCSCC3)nc(-c3cc(C)c(OCCCCC(=O)NO)c(C)c3)nc2c1
InChIInChI=1S/C27H34N4O5S/c1-17-13-19(14-18(2)25(17)36-10-6-5-7-23(32)30-33)26-28-21-15-20(34-3)16-22(35-4)24(21)27(29-26)31-8-11-37-12-9-31/h13-16,33H,5-12H2,1-4H3,(H,30,32)
InChIKeyVQCRICWGWXEAJW-UHFFFAOYSA-N
MW526.66 g/mol
LogP4.54
Rot. Bonds10

About 5-[4-(5,7-dimethoxy-4-thiomorpholin-4-ylquinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxypentanamide

5-[4-(5,7-dimethoxy-4-thiomorpholin-4-ylquinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxypentanamide (PubChem CID 162643631) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is 5-[4-(5,7-dimethoxy-4-thiomorpholin-4-ylquinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxypentanamide.

Molecular Properties

Compound Name5-[4-(5,7-dimethoxy-4-thiomorpholin-4-ylquinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxypentanamide
PubChem CID162643631
Molecular FormulaC27H34N4O5S
Molecular Weight526.66 g/mol
Exact Mass526.22
IUPAC Name5-[4-(5,7-dimethoxy-4-thiomorpholin-4-ylquinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxypentanamide
SMILESCOc1cc(OC)c2c(N3CCSCC3)nc(-c3cc(C)c(OCCCCC(=O)NO)c(C)c3)nc2c1
InChIInChI=1S/C27H34N4O5S/c1-17-13-19(14-18(2)25(17)36-10-6-5-7-23(32)30-33)26-28-21-15-20(34-3)16-22(35-4)24(21)27(29-26)31-8-11-37-12-9-31/h13-16,33H,5-12H2,1-4H3,(H,30,32)
InChIKeyVQCRICWGWXEAJW-UHFFFAOYSA-N
XLogP4.54
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5,7-dimethoxy-4-thiomorpholin-4-ylquinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxypentanamide?
The IUPAC name of 5-[4-(5,7-dimethoxy-4-thiomorpholin-4-ylquinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxypentanamide (CID 162643631) is 5-[4-(5,7-dimethoxy-4-thiomorpholin-4-ylquinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxypentanamide.
What is the SMILES notation for 5-[4-(5,7-dimethoxy-4-thiomorpholin-4-ylquinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxypentanamide?
The canonical SMILES for 5-[4-(5,7-dimethoxy-4-thiomorpholin-4-ylquinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxypentanamide is COc1cc(OC)c2c(N3CCSCC3)nc(-c3cc(C)c(OCCCCC(=O)NO)c(C)c3)nc2c1.
What is the InChIKey of 5-[4-(5,7-dimethoxy-4-thiomorpholin-4-ylquinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxypentanamide?
The InChIKey is VQCRICWGWXEAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-17-13-19(14-18(2)25(17)36-10-6-5-7-23(32)30-33)26-28-21-15-20(34-3)16-22(35-4)24(21)27(29-26)31-8-11-37-12-9-31/h13-16,33H,5-12H2,1-4H3,(H,30,32).
What are the key properties of 5-[4-(5,7-dimethoxy-4-thiomorpholin-4-ylquinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxypentanamide?
5-[4-(5,7-dimethoxy-4-thiomorpholin-4-ylquinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxypentanamide has a molecular weight of 526.66 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5,7-dimethoxy-4-thiomorpholin-4-ylquinazolin-2-yl)-2,6-dimethylphenoxy]-N-hydroxypentanamide is sourced from PubChem (CID 162643631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).