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

C26H26N4O4S — CID 175960381

IUPACN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[4-(3-methoxypropoxy)phenyl]quinoline-4-carboxamide
SMILESCOCCCOc1ccc(-c2ccc3nccc(C(=O)NCC(=O)N4CSCC4C#N)c3c2)cc1
InChIInChI=1S/C26H26N4O4S/c1-33-11-2-12-34-21-6-3-18(4-7-21)19-5-8-24-23(13-19)22(9-10-28-24)26(32)29-15-25(31)30-17-35-16-20(30)14-27/h3-10,13,20H,2,11-12,15-17H2,1H3,(H,29,32)
InChIKeySHMNBFYXVLCQJE-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.47
Rot. Bonds9

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

N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[4-(3-methoxypropoxy)phenyl]quinoline-4-carboxamide (PubChem CID 175960381) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[4-(3-methoxypropoxy)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[4-(3-methoxypropoxy)phenyl]quinoline-4-carboxamide
PubChem CID175960381
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC NameN-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[4-(3-methoxypropoxy)phenyl]quinoline-4-carboxamide
SMILESCOCCCOc1ccc(-c2ccc3nccc(C(=O)NCC(=O)N4CSCC4C#N)c3c2)cc1
InChIInChI=1S/C26H26N4O4S/c1-33-11-2-12-34-21-6-3-18(4-7-21)19-5-8-24-23(13-19)22(9-10-28-24)26(32)29-15-25(31)30-17-35-16-20(30)14-27/h3-10,13,20H,2,11-12,15-17H2,1H3,(H,29,32)
InChIKeySHMNBFYXVLCQJE-UHFFFAOYSA-N
XLogP3.47
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2-methoxypropan-2-yl)quinoline-4-carboxamide
CID 170633400
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(2-propan-2-ylpyrazol-3-yl)quinoline-4-carboxamide
CID 167118530
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(2-methyl-3-pyridinyl)quinoline-4-carboxamide
CID 164533009
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(1-methoxyethyl)quinoline-4-carboxamide
CID 176889900
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[6-(difluoromethyl)-3-pyridinyl]quinoline-4-carboxamide
CID 164533191
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(3,6-dihydro-2H-pyran-4-yl)quinoline-4-carboxamide
CID 170633372
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3R)-3-methoxypyrrolidin-1-yl]quinoline-4-carboxamide
CID 164533094
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(1-fluorocyclobutyl)quinoline-4-carboxamide
CID 175960345
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(3S)-3-methoxypiperidin-1-yl]quinoline-4-carboxamide
CID 167118418
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-(4,4-dimethylpiperidin-1-yl)quinoline-4-carboxamide
CID 164532771
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxamide
CID 164532698
6-(5-azaspiro[2.3]hexan-5-yl)-N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]quinoline-4-carboxamide
CID 167118519

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[4-(3-methoxypropoxy)phenyl]quinoline-4-carboxamide?
The IUPAC name of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[4-(3-methoxypropoxy)phenyl]quinoline-4-carboxamide (CID 175960381) is N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[4-(3-methoxypropoxy)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[4-(3-methoxypropoxy)phenyl]quinoline-4-carboxamide?
The canonical SMILES for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[4-(3-methoxypropoxy)phenyl]quinoline-4-carboxamide is COCCCOc1ccc(-c2ccc3nccc(C(=O)NCC(=O)N4CSCC4C#N)c3c2)cc1.
What is the InChIKey of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[4-(3-methoxypropoxy)phenyl]quinoline-4-carboxamide?
The InChIKey is SHMNBFYXVLCQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-33-11-2-12-34-21-6-3-18(4-7-21)19-5-8-24-23(13-19)22(9-10-28-24)26(32)29-15-25(31)30-17-35-16-20(30)14-27/h3-10,13,20H,2,11-12,15-17H2,1H3,(H,29,32).
What are the key properties of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[4-(3-methoxypropoxy)phenyl]quinoline-4-carboxamide?
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[4-(3-methoxypropoxy)phenyl]quinoline-4-carboxamide has a molecular weight of 490.59 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[4-(3-methoxypropoxy)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 175960381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).