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

C19H22N4O2S — CID 2908832

IUPAC1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]propyl 2-methylquinoline-4-carboxylate
SMILESCCCc1nnc(NC(CC)OC(=O)c2cc(C)nc3ccccc23)s1
InChIInChI=1S/C19H22N4O2S/c1-4-8-17-22-23-19(26-17)21-16(5-2)25-18(24)14-11-12(3)20-15-10-7-6-9-13(14)15/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,21,23)
InChIKeyZJAOYCFZFBMOHP-UHFFFAOYSA-N
MW370.48 g/mol
LogP4.35
Rot. Bonds7

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

1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]propyl 2-methylquinoline-4-carboxylate (PubChem CID 2908832) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]propyl 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]propyl 2-methylquinoline-4-carboxylate
PubChem CID2908832
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]propyl 2-methylquinoline-4-carboxylate
SMILESCCCc1nnc(NC(CC)OC(=O)c2cc(C)nc3ccccc23)s1
InChIInChI=1S/C19H22N4O2S/c1-4-8-17-22-23-19(26-17)21-16(5-2)25-18(24)14-11-12(3)20-15-10-7-6-9-13(14)15/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,21,23)
InChIKeyZJAOYCFZFBMOHP-UHFFFAOYSA-N
XLogP4.35
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-{[(5-Propyl-1,3,4-thiadiazol-2-yl)amino]carbonyl}propyl 2-methyl-4-quinolinecarboxylate
CID 2924605
2-[(5-Isopropyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl 2-methyl-4-quinolinecarboxylate
CID 1154401
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
2-oxo-2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino}ethyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 6484450
[3-[[5-[8-Tert-butyl-4-methyl-6-(2,2,2-trifluoroethylamino)quinolin-2-yl]-1,3,4-thiadiazol-2-yl]amino]cyclobutyl] benzoate
CID 89642129
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
[1-Oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 3955681
1-Oxo-1-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino}propan-2-yl 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4018636
[1-Oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propan-2-yl] 2-methylquinoline-4-carboxylate
CID 4331106

Frequently Asked Questions

What is the IUPAC name of 1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]propyl 2-methylquinoline-4-carboxylate?
The IUPAC name of 1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]propyl 2-methylquinoline-4-carboxylate (CID 2908832) is 1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]propyl 2-methylquinoline-4-carboxylate.
What is the SMILES notation for 1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]propyl 2-methylquinoline-4-carboxylate?
The canonical SMILES for 1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]propyl 2-methylquinoline-4-carboxylate is CCCc1nnc(NC(CC)OC(=O)c2cc(C)nc3ccccc23)s1.
What is the InChIKey of 1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]propyl 2-methylquinoline-4-carboxylate?
The InChIKey is ZJAOYCFZFBMOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-4-8-17-22-23-19(26-17)21-16(5-2)25-18(24)14-11-12(3)20-15-10-7-6-9-13(14)15/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,21,23).
What are the key properties of 1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]propyl 2-methylquinoline-4-carboxylate?
1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]propyl 2-methylquinoline-4-carboxylate has a molecular weight of 370.48 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]propyl 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 2908832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).