N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]quinoline-4-carboxamide

C21H20F3N5O2S — CID 167118481

IUPACN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]quinoline-4-carboxamide
SMILESN#CC1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CC(CC(F)(F)F)C3)cc12
InChIInChI=1S/C21H20F3N5O2S/c22-21(23,24)6-13-9-28(10-13)14-1-2-18-17(5-14)16(3-4-26-18)20(31)27-8-19(30)29-12-32-11-15(29)7-25/h1-5,13,15H,6,8-12H2,(H,27,31)
InChIKeyDLQVNTHAYGOAKV-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.78
Rot. Bonds5

About N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]quinoline-4-carboxamide

N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]quinoline-4-carboxamide (PubChem CID 167118481) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]quinoline-4-carboxamide
PubChem CID167118481
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC NameN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]quinoline-4-carboxamide
SMILESN#CC1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CC(CC(F)(F)F)C3)cc12
InChIInChI=1S/C21H20F3N5O2S/c22-21(23,24)6-13-9-28(10-13)14-1-2-18-17(5-14)16(3-4-26-18)20(31)27-8-19(30)29-12-32-11-15(29)7-25/h1-5,13,15H,6,8-12H2,(H,27,31)
InChIKeyDLQVNTHAYGOAKV-UHFFFAOYSA-N
XLogP2.78
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]quinoline-4-carboxamide?
The IUPAC name of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]quinoline-4-carboxamide (CID 167118481) is N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]quinoline-4-carboxamide is N#CC1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CC(CC(F)(F)F)C3)cc12.
What is the InChIKey of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]quinoline-4-carboxamide?
The InChIKey is DLQVNTHAYGOAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c22-21(23,24)6-13-9-28(10-13)14-1-2-18-17(5-14)16(3-4-26-18)20(31)27-8-19(30)29-12-32-11-15(29)7-25/h1-5,13,15H,6,8-12H2,(H,27,31).
What are the key properties of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]quinoline-4-carboxamide?
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]quinoline-4-carboxamide has a molecular weight of 463.49 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]quinoline-4-carboxamide is sourced from PubChem (CID 167118481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).