N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide

C22H20N4O2S — CID 2231033

IUPACN-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide
SMILESCCOCCc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1
InChIInChI=1S/C22H20N4O2S/c1-2-28-13-12-20-25-26-22(29-20)24-21(27)17-14-19(15-8-4-3-5-9-15)23-18-11-7-6-10-16(17)18/h3-11,14H,2,12-13H2,1H3,(H,24,26,27)
InChIKeyIHEILVZVEUKWMR-UHFFFAOYSA-N
MW404.50 g/mol
LogP4.58
Rot. Bonds7

About N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide

N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide (PubChem CID 2231033) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide
PubChem CID2231033
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide
SMILESCCOCCc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1
InChIInChI=1S/C22H20N4O2S/c1-2-28-13-12-20-25-26-22(29-20)24-21(27)17-14-19(15-8-4-3-5-9-15)23-18-11-7-6-10-16(17)18/h3-11,14H,2,12-13H2,1H3,(H,24,26,27)
InChIKeyIHEILVZVEUKWMR-UHFFFAOYSA-N
XLogP4.58
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide (CID 2231033) is N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide is CCOCCc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1.
What is the InChIKey of N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide?
The InChIKey is IHEILVZVEUKWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-2-28-13-12-20-25-26-22(29-20)24-21(27)17-14-19(15-8-4-3-5-9-15)23-18-11-7-6-10-16(17)18/h3-11,14H,2,12-13H2,1H3,(H,24,26,27).
What are the key properties of N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide?
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 2231033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).