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

C22H24FN5O2S — CID 164532471

IUPACN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-fluoroazepan-1-yl]quinoline-4-carboxamide
SMILESN#C[C@@H]1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CCCC[C@H](F)C3)cc12
InChIInChI=1S/C22H24FN5O2S/c23-15-3-1-2-8-27(12-15)16-4-5-20-19(9-16)18(6-7-25-20)22(30)26-11-21(29)28-14-31-13-17(28)10-24/h4-7,9,15,17H,1-3,8,11-14H2,(H,26,30)/t15-,17+/m0/s1
InChIKeyVDZWDPQTNDPQPO-DOTOQJQBSA-N
MW441.53 g/mol
LogP2.72
Rot. Bonds4

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

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-fluoroazepan-1-yl]quinoline-4-carboxamide (PubChem CID 164532471) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-fluoroazepan-1-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-fluoroazepan-1-yl]quinoline-4-carboxamide
PubChem CID164532471
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC NameN-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-fluoroazepan-1-yl]quinoline-4-carboxamide
SMILESN#C[C@@H]1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CCCC[C@H](F)C3)cc12
InChIInChI=1S/C22H24FN5O2S/c23-15-3-1-2-8-27(12-15)16-4-5-20-19(9-16)18(6-7-25-20)22(30)26-11-21(29)28-14-31-13-17(28)10-24/h4-7,9,15,17H,1-3,8,11-14H2,(H,26,30)/t15-,17+/m0/s1
InChIKeyVDZWDPQTNDPQPO-DOTOQJQBSA-N
XLogP2.72
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-fluoroazepan-1-yl]quinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-fluoroazepan-1-yl]quinoline-4-carboxamide?
The IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-fluoroazepan-1-yl]quinoline-4-carboxamide (CID 164532471) is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-fluoroazepan-1-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-fluoroazepan-1-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-fluoroazepan-1-yl]quinoline-4-carboxamide is N#C[C@@H]1CSCN1C(=O)CNC(=O)c1ccnc2ccc(N3CCCC[C@H](F)C3)cc12.
What is the InChIKey of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-fluoroazepan-1-yl]quinoline-4-carboxamide?
The InChIKey is VDZWDPQTNDPQPO-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c23-15-3-1-2-8-27(12-15)16-4-5-20-19(9-16)18(6-7-25-20)22(30)26-11-21(29)28-14-31-13-17(28)10-24/h4-7,9,15,17H,1-3,8,11-14H2,(H,26,30)/t15-,17+/m0/s1.
What are the key properties of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-fluoroazepan-1-yl]quinoline-4-carboxamide?
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-fluoroazepan-1-yl]quinoline-4-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 2.72, 4 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-[(3S)-3-fluoroazepan-1-yl]quinoline-4-carboxamide is sourced from PubChem (CID 164532471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).