1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide

C17H17N3O2S — CID 166413228

IUPAC1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESC=CC(=O)N1CCCc2cc(C(=O)NCc3cscn3)ccc21
InChIInChI=1S/C17H17N3O2S/c1-2-16(21)20-7-3-4-12-8-13(5-6-15(12)20)17(22)18-9-14-10-23-11-19-14/h2,5-6,8,10-11H,1,3-4,7,9H2,(H,18,22)
InChIKeyZGKQLZWGGSVVDW-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.54
Rot. Bonds4

About 1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide

1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 166413228) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID166413228
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESC=CC(=O)N1CCCc2cc(C(=O)NCc3cscn3)ccc21
InChIInChI=1S/C17H17N3O2S/c1-2-16(21)20-7-3-4-12-8-13(5-6-15(12)20)17(22)18-9-14-10-23-11-19-14/h2,5-6,8,10-11H,1,3-4,7,9H2,(H,18,22)
InChIKeyZGKQLZWGGSVVDW-UHFFFAOYSA-N
XLogP2.54
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-prop-2-enoyl-N-[[4-(trifluoromethyl)furan-2-yl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413171
N'-(1-methyl-6-oxopyridine-3-carbonyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbohydrazide
CID 166413315
N-(2-ethyl-2-phenylbutyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413233
N-(1,3-thiazol-4-ylmethyl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 63825530
1-phenyl-3-[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]urea
CID 166413301
N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413254
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413321
N-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413269
N-(2,4-difluoro-5-hydroxyphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413158
N-[2-(1-methylpyrazol-3-yl)propan-2-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413252
1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166413208
tert-butyl 4-(hydroxymethyl)-4-[[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 166420442

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of 1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide (CID 166413228) is 1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for 1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for 1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide is C=CC(=O)N1CCCc2cc(C(=O)NCc3cscn3)ccc21.
What is the InChIKey of 1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is ZGKQLZWGGSVVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-2-16(21)20-7-3-4-12-8-13(5-6-15(12)20)17(22)18-9-14-10-23-11-19-14/h2,5-6,8,10-11H,1,3-4,7,9H2,(H,18,22).
What are the key properties of 1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide?
1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 327.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoyl-N-(1,3-thiazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 166413228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).