4-methyl-5-(prop-2-enoxyamino)-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C13H17N3O3S — CID 122673521

IUPAC4-methyl-5-(prop-2-enoxyamino)-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESC=CCONC1=C(C)C(c2nccs2)CN(C(=O)O)C1
InChIInChI=1S/C13H17N3O3S/c1-3-5-19-15-11-8-16(13(17)18)7-10(9(11)2)12-14-4-6-20-12/h3-4,6,10,15H,1,5,7-8H2,2H3,(H,17,18)
InChIKeyLZQNUKYPWIWILD-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.20
Rot. Bonds5

About 4-methyl-5-(prop-2-enoxyamino)-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-methyl-5-(prop-2-enoxyamino)-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 122673521) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-methyl-5-(prop-2-enoxyamino)-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-(prop-2-enoxyamino)-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID122673521
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name4-methyl-5-(prop-2-enoxyamino)-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESC=CCONC1=C(C)C(c2nccs2)CN(C(=O)O)C1
InChIInChI=1S/C13H17N3O3S/c1-3-5-19-15-11-8-16(13(17)18)7-10(9(11)2)12-14-4-6-20-12/h3-4,6,10,15H,1,5,7-8H2,2H3,(H,17,18)
InChIKeyLZQNUKYPWIWILD-UHFFFAOYSA-N
XLogP2.20
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122668403
(3S,6S)-6-(hydroxymethyl)-3-methyl-N-prop-2-enoxy-5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 148630570
(2R)-2-prop-2-enoxy-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95761185
4-methyl-6-prop-2-enoxy-3-(1,3-thiazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 122668398
methyl 4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanoate
CID 110750323
ethyl 4-(1,3-thiazol-2-ylcarbamoyl)piperazine-1-carboxylate
CID 47148348
methyl 2-(prop-2-enylamino)-2-(1,3-thiazol-2-yl)propanoate
CID 64990575
1-methyl-1-prop-2-enyl-3-(1,3-thiazol-2-yl)urea
CID 131176329
1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 71692446
(4-methylpiperazin-1-yl)-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 143718408
N-methyl-2-(1,3-thiazol-2-yl)morpholine-4-carboxamide
CID 127308401
7-(5-methylthiophene-2-carbonyl)-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131672750

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(prop-2-enoxyamino)-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-methyl-5-(prop-2-enoxyamino)-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 122673521) is 4-methyl-5-(prop-2-enoxyamino)-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-methyl-5-(prop-2-enoxyamino)-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-methyl-5-(prop-2-enoxyamino)-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is C=CCONC1=C(C)C(c2nccs2)CN(C(=O)O)C1.
What is the InChIKey of 4-methyl-5-(prop-2-enoxyamino)-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is LZQNUKYPWIWILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-3-5-19-15-11-8-16(13(17)18)7-10(9(11)2)12-14-4-6-20-12/h3-4,6,10,15H,1,5,7-8H2,2H3,(H,17,18).
What are the key properties of 4-methyl-5-(prop-2-enoxyamino)-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-methyl-5-(prop-2-enoxyamino)-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(prop-2-enoxyamino)-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 122673521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).