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

C21H21F2N5O2S — CID 164532449

IUPACN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(1,1-difluoroethyl)azetidin-1-yl]quinoline-4-carboxamide
SMILESCC(F)(F)C1CN(c2ccc3nccc(C(=O)NCC(=O)N4CSC[C@H]4C#N)c3c2)C1
InChIInChI=1S/C21H21F2N5O2S/c1-21(22,23)13-9-27(10-13)14-2-3-18-17(6-14)16(4-5-25-18)20(30)26-8-19(29)28-12-31-11-15(28)7-24/h2-6,13,15H,8-12H2,1H3,(H,26,30)/t15-/m1/s1
InChIKeyXBGZVMYGSPCXFX-OAHLLOKOSA-N
MW445.50 g/mol
LogP2.48
Rot. Bonds5

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

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(1,1-difluoroethyl)azetidin-1-yl]quinoline-4-carboxamide (PubChem CID 164532449) has the molecular formula C21H21F2N5O2S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(1,1-difluoroethyl)azetidin-1-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(1,1-difluoroethyl)azetidin-1-yl]quinoline-4-carboxamide
PubChem CID164532449
Molecular FormulaC21H21F2N5O2S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(1,1-difluoroethyl)azetidin-1-yl]quinoline-4-carboxamide
SMILESCC(F)(F)C1CN(c2ccc3nccc(C(=O)NCC(=O)N4CSC[C@H]4C#N)c3c2)C1
InChIInChI=1S/C21H21F2N5O2S/c1-21(22,23)13-9-27(10-13)14-2-3-18-17(6-14)16(4-5-25-18)20(30)26-8-19(29)28-12-31-11-15(28)7-24/h2-6,13,15H,8-12H2,1H3,(H,26,30)/t15-/m1/s1
InChIKeyXBGZVMYGSPCXFX-OAHLLOKOSA-N
XLogP2.48
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(1,1-difluoroethyl)azetidin-1-yl]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(1,1-difluoroethyl)azetidin-1-yl]quinoline-4-carboxamide (CID 164532449) is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(1,1-difluoroethyl)azetidin-1-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(1,1-difluoroethyl)azetidin-1-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(1,1-difluoroethyl)azetidin-1-yl]quinoline-4-carboxamide is CC(F)(F)C1CN(c2ccc3nccc(C(=O)NCC(=O)N4CSC[C@H]4C#N)c3c2)C1.
What is the InChIKey of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(1,1-difluoroethyl)azetidin-1-yl]quinoline-4-carboxamide?
The InChIKey is XBGZVMYGSPCXFX-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21F2N5O2S/c1-21(22,23)13-9-27(10-13)14-2-3-18-17(6-14)16(4-5-25-18)20(30)26-8-19(29)28-12-31-11-15(28)7-24/h2-6,13,15H,8-12H2,1H3,(H,26,30)/t15-/m1/s1.
What are the key properties of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(1,1-difluoroethyl)azetidin-1-yl]quinoline-4-carboxamide?
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(1,1-difluoroethyl)azetidin-1-yl]quinoline-4-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(1,1-difluoroethyl)azetidin-1-yl]quinoline-4-carboxamide is sourced from PubChem (CID 164532449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).