2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C19H28N4O4S — CID 89171974

IUPAC2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(C)c(C(=O)O)s2)CCC1NC(=O)/C(C)=N/C(C)=C(C)C
InChIInChI=1S/C19H28N4O4S/c1-10(2)11(3)20-13(5)17(24)22-14-7-8-23(9-15(14)27-6)19-21-12(4)16(28-19)18(25)26/h14-15H,7-9H2,1-6H3,(H,22,24)(H,25,26)/b20-13+/t14?,15-/m0/s1
InChIKeyQXZOQXRBVKGOOK-RAAUQREXSA-N
MW408.52 g/mol
LogP2.63
Rot. Bonds6

About 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 89171974) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID89171974
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCO[C@H]1CN(c2nc(C)c(C(=O)O)s2)CCC1NC(=O)/C(C)=N/C(C)=C(C)C
InChIInChI=1S/C19H28N4O4S/c1-10(2)11(3)20-13(5)17(24)22-14-7-8-23(9-15(14)27-6)19-21-12(4)16(28-19)18(25)26/h14-15H,7-9H2,1-6H3,(H,22,24)(H,25,26)/b20-13+/t14?,15-/m0/s1
InChIKeyQXZOQXRBVKGOOK-RAAUQREXSA-N
XLogP2.63
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 89171974) is 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is CO[C@H]1CN(c2nc(C)c(C(=O)O)s2)CCC1NC(=O)/C(C)=N/C(C)=C(C)C.
What is the InChIKey of 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is QXZOQXRBVKGOOK-RAAUQREXSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-10(2)11(3)20-13(5)17(24)22-14-7-8-23(9-15(14)27-6)19-21-12(4)16(28-19)18(25)26/h14-15H,7-9H2,1-6H3,(H,22,24)(H,25,26)/b20-13+/t14?,15-/m0/s1.
What are the key properties of 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 408.52 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 89171974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).