6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine

C27H29N5O4S — CID 15956162

IUPAC6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
SMILESO=S1(=O)CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(N6CCOCC6)cc5)c4c3)o2)CC1
InChIInChI=1S/C27H29N5O4S/c33-37(34)15-11-31(12-16-37)18-23-6-8-26(36-23)20-1-7-25-24(17-20)27(29-19-28-25)30-21-2-4-22(5-3-21)32-9-13-35-14-10-32/h1-8,17,19H,9-16,18H2,(H,28,29,30)
InChIKeyFNDLQXKRWFHKGG-UHFFFAOYSA-N
MW519.63 g/mol
LogP3.70
Rot. Bonds6

About 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine

6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine (PubChem CID 15956162) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
PubChem CID15956162
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Name6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
SMILESO=S1(=O)CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(N6CCOCC6)cc5)c4c3)o2)CC1
InChIInChI=1S/C27H29N5O4S/c33-37(34)15-11-31(12-16-37)18-23-6-8-26(36-23)20-1-7-25-24(17-20)27(29-19-28-25)30-21-2-4-22(5-3-21)32-9-13-35-14-10-32/h1-8,17,19H,9-16,18H2,(H,28,29,30)
InChIKeyFNDLQXKRWFHKGG-UHFFFAOYSA-N
XLogP3.70
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine?
The IUPAC name of 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine (CID 15956162) is 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine.
What is the SMILES notation for 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine?
The canonical SMILES for 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine is O=S1(=O)CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(N6CCOCC6)cc5)c4c3)o2)CC1.
What is the InChIKey of 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine?
The InChIKey is FNDLQXKRWFHKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c33-37(34)15-11-31(12-16-37)18-23-6-8-26(36-23)20-1-7-25-24(17-20)27(29-19-28-25)30-21-2-4-22(5-3-21)32-9-13-35-14-10-32/h1-8,17,19H,9-16,18H2,(H,28,29,30).
What are the key properties of 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine?
6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine has a molecular weight of 519.63 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine is sourced from PubChem (CID 15956162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).