3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-(4-prop-2-ynylpiperazin-1-yl)quinolin-4-one

C21H22FN5OS — CID 147704443

IUPAC3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-(4-prop-2-ynylpiperazin-1-yl)quinolin-4-one
SMILESC#CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2csc(N)n2)cn3CC)CC1
InChIInChI=1S/C21H22FN5OS/c1-3-5-25-6-8-27(9-7-25)19-11-18-14(10-16(19)22)20(28)15(12-26(18)4-2)17-13-29-21(23)24-17/h1,10-13H,4-9H2,2H3,(H2,23,24)
InChIKeyGTMNMRRWDBEEML-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.62
Rot. Bonds4

About 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-(4-prop-2-ynylpiperazin-1-yl)quinolin-4-one

3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-(4-prop-2-ynylpiperazin-1-yl)quinolin-4-one (PubChem CID 147704443) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-(4-prop-2-ynylpiperazin-1-yl)quinolin-4-one.

Molecular Properties

Compound Name3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-(4-prop-2-ynylpiperazin-1-yl)quinolin-4-one
PubChem CID147704443
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-(4-prop-2-ynylpiperazin-1-yl)quinolin-4-one
SMILESC#CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2csc(N)n2)cn3CC)CC1
InChIInChI=1S/C21H22FN5OS/c1-3-5-25-6-8-27(9-7-25)19-11-18-14(10-16(19)22)20(28)15(12-26(18)4-2)17-13-29-21(23)24-17/h1,10-13H,4-9H2,2H3,(H2,23,24)
InChIKeyGTMNMRRWDBEEML-UHFFFAOYSA-N
XLogP2.62
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-(4-prop-2-ynylpiperazin-1-yl)quinolin-4-one?
The IUPAC name of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-(4-prop-2-ynylpiperazin-1-yl)quinolin-4-one (CID 147704443) is 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-(4-prop-2-ynylpiperazin-1-yl)quinolin-4-one.
What is the SMILES notation for 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-(4-prop-2-ynylpiperazin-1-yl)quinolin-4-one?
The canonical SMILES for 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-(4-prop-2-ynylpiperazin-1-yl)quinolin-4-one is C#CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2csc(N)n2)cn3CC)CC1.
What is the InChIKey of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-(4-prop-2-ynylpiperazin-1-yl)quinolin-4-one?
The InChIKey is GTMNMRRWDBEEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-3-5-25-6-8-27(9-7-25)19-11-18-14(10-16(19)22)20(28)15(12-26(18)4-2)17-13-29-21(23)24-17/h1,10-13H,4-9H2,2H3,(H2,23,24).
What are the key properties of 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-(4-prop-2-ynylpiperazin-1-yl)quinolin-4-one?
3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-(4-prop-2-ynylpiperazin-1-yl)quinolin-4-one has a molecular weight of 411.51 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-7-(4-prop-2-ynylpiperazin-1-yl)quinolin-4-one is sourced from PubChem (CID 147704443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).