9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

C25H24FN3O2S — CID 58426798

IUPAC9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESO=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(CN4CCCCC4)cc3)cc1n2C1CC1
InChIInChI=1S/C25H24FN3O2S/c26-20-12-19-21(29(17-8-9-17)25-22(23(19)30)24(31)27-32-25)13-18(20)16-6-4-15(5-7-16)14-28-10-2-1-3-11-28/h4-7,12-13,17H,1-3,8-11,14H2,(H,27,31)
InChIKeyKKLABWRQTOPKEJ-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.03
Rot. Bonds4

About 9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (PubChem CID 58426798) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is 9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.

Molecular Properties

Compound Name9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
PubChem CID58426798
Molecular FormulaC25H24FN3O2S
Molecular Weight449.55 g/mol
Exact Mass449.16
IUPAC Name9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
SMILESO=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(CN4CCCCC4)cc3)cc1n2C1CC1
InChIInChI=1S/C25H24FN3O2S/c26-20-12-19-21(29(17-8-9-17)25-22(23(19)30)24(31)27-32-25)13-18(20)16-6-4-15(5-7-16)14-28-10-2-1-3-11-28/h4-7,12-13,17H,1-3,8-11,14H2,(H,27,31)
InChIKeyKKLABWRQTOPKEJ-UHFFFAOYSA-N
XLogP5.03
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The IUPAC name of 9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione (CID 58426798) is 9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione.
What is the SMILES notation for 9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The canonical SMILES for 9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc(CN4CCCCC4)cc3)cc1n2C1CC1.
What is the InChIKey of 9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
The InChIKey is KKLABWRQTOPKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c26-20-12-19-21(29(17-8-9-17)25-22(23(19)30)24(31)27-32-25)13-18(20)16-6-4-15(5-7-16)14-28-10-2-1-3-11-28/h4-7,12-13,17H,1-3,8-11,14H2,(H,27,31).
What are the key properties of 9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione?
9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione has a molecular weight of 449.55 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropyl-6-fluoro-7-[4-(piperidin-1-ylmethyl)phenyl]-[1,2]thiazolo[5,4-b]quinoline-3,4-dione is sourced from PubChem (CID 58426798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).