2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]acetonitrile

C20H21FN6OS — CID 162653334

IUPAC2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]acetonitrile
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(CC#N)CC3)cc21
InChIInChI=1S/C20H21FN6OS/c1-2-26-11-14(16-12-29-20(23)24-16)19(28)13-9-15(21)18(10-17(13)26)27-7-5-25(4-3-22)6-8-27/h9-12H,2,4-8H2,1H3,(H2,23,24)
InChIKeyUNCJQPHYTBLHFC-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.51
Rot. Bonds4

About 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]acetonitrile

2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]acetonitrile (PubChem CID 162653334) has the molecular formula C20H21FN6OS and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]acetonitrile
PubChem CID162653334
Molecular FormulaC20H21FN6OS
Molecular Weight412.49 g/mol
Exact Mass412.15
IUPAC Name2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]acetonitrile
SMILESCCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(CC#N)CC3)cc21
InChIInChI=1S/C20H21FN6OS/c1-2-26-11-14(16-12-29-20(23)24-16)19(28)13-9-15(21)18(10-17(13)26)27-7-5-25(4-3-22)6-8-27/h9-12H,2,4-8H2,1H3,(H2,23,24)
InChIKeyUNCJQPHYTBLHFC-UHFFFAOYSA-N
XLogP2.51
TPSA91.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]acetonitrile (CID 162653334) is 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]acetonitrile is CCn1cc(-c2csc(N)n2)c(=O)c2cc(F)c(N3CCN(CC#N)CC3)cc21.
What is the InChIKey of 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]acetonitrile?
The InChIKey is UNCJQPHYTBLHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6OS/c1-2-26-11-14(16-12-29-20(23)24-16)19(28)13-9-15(21)18(10-17(13)26)27-7-5-25(4-3-22)6-8-27/h9-12H,2,4-8H2,1H3,(H2,23,24).
What are the key properties of 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]acetonitrile?
2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]acetonitrile has a molecular weight of 412.49 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-amino-1,3-thiazol-4-yl)-1-ethyl-6-fluoro-4-oxoquinolin-7-yl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 162653334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).