6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]quinazolin-4-amine

C23H23N5O3S3 — CID 11577142

IUPAC6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]quinazolin-4-amine
SMILESCS(=O)(=O)N1CCC(Oc2ccc3ncnc(Nc4ccc(Sc5nccs5)cc4)c3c2)CC1
InChIInChI=1S/C23H23N5O3S3/c1-34(29,30)28-11-8-17(9-12-28)31-18-4-7-21-20(14-18)22(26-15-25-21)27-16-2-5-19(6-3-16)33-23-24-10-13-32-23/h2-7,10,13-15,17H,8-9,11-12H2,1H3,(H,25,26,27)
InChIKeyGVTKSUVXHBZNTA-UHFFFAOYSA-N
MW513.67 g/mol
LogP4.78
Rot. Bonds7

About 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]quinazolin-4-amine

6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]quinazolin-4-amine (PubChem CID 11577142) has the molecular formula C23H23N5O3S3 and a molecular weight of 513.67 g/mol. Its IUPAC name is 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]quinazolin-4-amine
PubChem CID11577142
Molecular FormulaC23H23N5O3S3
Molecular Weight513.67 g/mol
Exact Mass513.10
IUPAC Name6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]quinazolin-4-amine
SMILESCS(=O)(=O)N1CCC(Oc2ccc3ncnc(Nc4ccc(Sc5nccs5)cc4)c3c2)CC1
InChIInChI=1S/C23H23N5O3S3/c1-34(29,30)28-11-8-17(9-12-28)31-18-4-7-21-20(14-18)22(26-15-25-21)27-16-2-5-19(6-3-16)33-23-24-10-13-32-23/h2-7,10,13-15,17H,8-9,11-12H2,1H3,(H,25,26,27)
InChIKeyGVTKSUVXHBZNTA-UHFFFAOYSA-N
XLogP4.78
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]quinazolin-4-amine?
The IUPAC name of 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]quinazolin-4-amine (CID 11577142) is 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]quinazolin-4-amine?
The canonical SMILES for 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]quinazolin-4-amine is CS(=O)(=O)N1CCC(Oc2ccc3ncnc(Nc4ccc(Sc5nccs5)cc4)c3c2)CC1.
What is the InChIKey of 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]quinazolin-4-amine?
The InChIKey is GVTKSUVXHBZNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S3/c1-34(29,30)28-11-8-17(9-12-28)31-18-4-7-21-20(14-18)22(26-15-25-21)27-16-2-5-19(6-3-16)33-23-24-10-13-32-23/h2-7,10,13-15,17H,8-9,11-12H2,1H3,(H,25,26,27).
What are the key properties of 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]quinazolin-4-amine?
6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]quinazolin-4-amine has a molecular weight of 513.67 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylsulfonylpiperidin-4-yl)oxy-N-[4-(1,3-thiazol-2-ylsulfanyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 11577142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).