formic acid;5-methyl-4-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole

C15H19N3O5S — CID 171325592

IUPACformic acid;5-methyl-4-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1oncc1S(=O)(=O)N1CCC(Cc2ccccn2)C1.O=CO
InChIInChI=1S/C14H17N3O3S.CH2O2/c1-11-14(9-16-20-11)21(18,19)17-7-5-12(10-17)8-13-4-2-3-6-15-13;2-1-3/h2-4,6,9,12H,5,7-8,10H2,1H3;1H,(H,2,3)
InChIKeyAPTMHWQIESFEQK-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.33
Rot. Bonds4

About formic acid;5-methyl-4-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole

formic acid;5-methyl-4-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole (PubChem CID 171325592) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is formic acid;5-methyl-4-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole.

Molecular Properties

Compound Nameformic acid;5-methyl-4-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
PubChem CID171325592
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Nameformic acid;5-methyl-4-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole
SMILESCc1oncc1S(=O)(=O)N1CCC(Cc2ccccn2)C1.O=CO
InChIInChI=1S/C14H17N3O3S.CH2O2/c1-11-14(9-16-20-11)21(18,19)17-7-5-12(10-17)8-13-4-2-3-6-15-13;2-1-3/h2-4,6,9,12H,5,7-8,10H2,1H3;1H,(H,2,3)
InChIKeyAPTMHWQIESFEQK-UHFFFAOYSA-N
XLogP1.33
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;5-methyl-4-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole?
The IUPAC name of formic acid;5-methyl-4-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole (CID 171325592) is formic acid;5-methyl-4-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole.
What is the SMILES notation for formic acid;5-methyl-4-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole?
The canonical SMILES for formic acid;5-methyl-4-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole is Cc1oncc1S(=O)(=O)N1CCC(Cc2ccccn2)C1.O=CO.
What is the InChIKey of formic acid;5-methyl-4-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole?
The InChIKey is APTMHWQIESFEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S.CH2O2/c1-11-14(9-16-20-11)21(18,19)17-7-5-12(10-17)8-13-4-2-3-6-15-13;2-1-3/h2-4,6,9,12H,5,7-8,10H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;5-methyl-4-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole?
formic acid;5-methyl-4-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole has a molecular weight of 353.40 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;5-methyl-4-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]sulfonyl-1,2-oxazole is sourced from PubChem (CID 171325592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).