1-(6-methylsulfanylquinazolin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid

C21H27F3N4O4S — CID 167757125

IUPAC1-(6-methylsulfanylquinazolin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid
SMILESCSc1ccc2ncnc(N3CCC(O)(CN4CCOCC4)CC3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2S.C2HF3O2/c1-26-15-2-3-17-16(12-15)18(21-14-20-17)23-6-4-19(24,5-7-23)13-22-8-10-25-11-9-22;3-2(4,5)1(6)7/h2-3,12,14,24H,4-11,13H2,1H3;(H,6,7)
InChIKeyYZQMXFWSDSJFID-UHFFFAOYSA-N
MW488.53 g/mol
LogP2.65
Rot. Bonds4

About 1-(6-methylsulfanylquinazolin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid

1-(6-methylsulfanylquinazolin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid (PubChem CID 167757125) has the molecular formula C21H27F3N4O4S and a molecular weight of 488.53 g/mol. Its IUPAC name is 1-(6-methylsulfanylquinazolin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(6-methylsulfanylquinazolin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid
PubChem CID167757125
Molecular FormulaC21H27F3N4O4S
Molecular Weight488.53 g/mol
Exact Mass488.17
IUPAC Name1-(6-methylsulfanylquinazolin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid
SMILESCSc1ccc2ncnc(N3CCC(O)(CN4CCOCC4)CC3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N4O2S.C2HF3O2/c1-26-15-2-3-17-16(12-15)18(21-14-20-17)23-6-4-19(24,5-7-23)13-22-8-10-25-11-9-22;3-2(4,5)1(6)7/h2-3,12,14,24H,4-11,13H2,1H3;(H,6,7)
InChIKeyYZQMXFWSDSJFID-UHFFFAOYSA-N
XLogP2.65
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylsulfanylquinazolin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(6-methylsulfanylquinazolin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid (CID 167757125) is 1-(6-methylsulfanylquinazolin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(6-methylsulfanylquinazolin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(6-methylsulfanylquinazolin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid is CSc1ccc2ncnc(N3CCC(O)(CN4CCOCC4)CC3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(6-methylsulfanylquinazolin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid?
The InChIKey is YZQMXFWSDSJFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S.C2HF3O2/c1-26-15-2-3-17-16(12-15)18(21-14-20-17)23-6-4-19(24,5-7-23)13-22-8-10-25-11-9-22;3-2(4,5)1(6)7/h2-3,12,14,24H,4-11,13H2,1H3;(H,6,7).
What are the key properties of 1-(6-methylsulfanylquinazolin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid?
1-(6-methylsulfanylquinazolin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid has a molecular weight of 488.53 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylsulfanylquinazolin-4-yl)-4-(morpholin-4-ylmethyl)piperidin-4-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167757125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).