[1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] 2-methylquinoline-4-carboxylate

C20H22N4O3S — CID 2924605

IUPAC[1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] 2-methylquinoline-4-carboxylate
SMILESCCCc1nnc(NC(=O)C(CC)OC(=O)c2cc(C)nc3ccccc23)s1
InChIInChI=1S/C20H22N4O3S/c1-4-8-17-23-24-20(28-17)22-18(25)16(5-2)27-19(26)14-11-12(3)21-15-10-7-6-9-13(14)15/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,22,24,25)
InChIKeyBJFXPHSMZZKTJG-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.92
Rot. Bonds7

About [1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] 2-methylquinoline-4-carboxylate

[1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] 2-methylquinoline-4-carboxylate (PubChem CID 2924605) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is [1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] 2-methylquinoline-4-carboxylate
PubChem CID2924605
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name[1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] 2-methylquinoline-4-carboxylate
SMILESCCCc1nnc(NC(=O)C(CC)OC(=O)c2cc(C)nc3ccccc23)s1
InChIInChI=1S/C20H22N4O3S/c1-4-8-17-23-24-20(28-17)22-18(25)16(5-2)27-19(26)14-11-12(3)21-15-10-7-6-9-13(14)15/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,22,24,25)
InChIKeyBJFXPHSMZZKTJG-UHFFFAOYSA-N
XLogP3.92
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] 2-methylquinoline-4-carboxylate with MolForge

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Related Compounds

2-[(5-Isopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl 2-methyl-4-quinolinecarboxylate
CID 1154401
1-[(5-Propyl-1,3,4-thiadiazol-2-yl)amino]propyl 2-methyl-4-quinolinecarboxylate
CID 2908832
2-Oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl 2-methylquinoline-4-carboxylate
CID 3149828
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 1312158
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide
CID 2931384
1-{[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]amino}-1-oxobutan-2-yl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 3149827
2-oxo-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino}ethyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 6484450
N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methoxyquinoline-4-carboxamide
CID 16676215
2-(4-ethoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide
CID 1219889
2-(3-ethoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide
CID 1350146
N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide
CID 2231033
2-Oxo-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino}ethyl 2-methylquinoline-4-carboxylate
CID 1512174

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] 2-methylquinoline-4-carboxylate (CID 2924605) is [1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] 2-methylquinoline-4-carboxylate is CCCc1nnc(NC(=O)C(CC)OC(=O)c2cc(C)nc3ccccc23)s1.
What is the InChIKey of [1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] 2-methylquinoline-4-carboxylate?
The InChIKey is BJFXPHSMZZKTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-8-17-23-24-20(28-17)22-18(25)16(5-2)27-19(26)14-11-12(3)21-15-10-7-6-9-13(14)15/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,22,24,25).
What are the key properties of [1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] 2-methylquinoline-4-carboxylate?
[1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] 2-methylquinoline-4-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 2924605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).