5-methyl-4-[[(3R)-3-pyridin-4-ylpyrrolidin-1-yl]methyl]-2-thiophen-3-yl-1,3-oxazole

C18H19N3OS — CID 164634655

IUPAC5-methyl-4-[[(3R)-3-pyridin-4-ylpyrrolidin-1-yl]methyl]-2-thiophen-3-yl-1,3-oxazole
SMILESCc1oc(-c2ccsc2)nc1CN1CC[C@H](c2ccncc2)C1
InChIInChI=1S/C18H19N3OS/c1-13-17(20-18(22-13)16-5-9-23-12-16)11-21-8-4-15(10-21)14-2-6-19-7-3-14/h2-3,5-7,9,12,15H,4,8,10-11H2,1H3/t15-/m0/s1
InChIKeyYBZHXMIBBNCDGE-HNNXBMFYSA-N
MW325.44 g/mol
LogP4.10
Rot. Bonds4

About 5-methyl-4-[[(3R)-3-pyridin-4-ylpyrrolidin-1-yl]methyl]-2-thiophen-3-yl-1,3-oxazole

5-methyl-4-[[(3R)-3-pyridin-4-ylpyrrolidin-1-yl]methyl]-2-thiophen-3-yl-1,3-oxazole (PubChem CID 164634655) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 5-methyl-4-[[(3R)-3-pyridin-4-ylpyrrolidin-1-yl]methyl]-2-thiophen-3-yl-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-4-[[(3R)-3-pyridin-4-ylpyrrolidin-1-yl]methyl]-2-thiophen-3-yl-1,3-oxazole
PubChem CID164634655
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name5-methyl-4-[[(3R)-3-pyridin-4-ylpyrrolidin-1-yl]methyl]-2-thiophen-3-yl-1,3-oxazole
SMILESCc1oc(-c2ccsc2)nc1CN1CC[C@H](c2ccncc2)C1
InChIInChI=1S/C18H19N3OS/c1-13-17(20-18(22-13)16-5-9-23-12-16)11-21-8-4-15(10-21)14-2-6-19-7-3-14/h2-3,5-7,9,12,15H,4,8,10-11H2,1H3/t15-/m0/s1
InChIKeyYBZHXMIBBNCDGE-HNNXBMFYSA-N
XLogP4.10
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[(3R)-3-pyridin-4-ylpyrrolidin-1-yl]methyl]-2-thiophen-3-yl-1,3-oxazole?
The IUPAC name of 5-methyl-4-[[(3R)-3-pyridin-4-ylpyrrolidin-1-yl]methyl]-2-thiophen-3-yl-1,3-oxazole (CID 164634655) is 5-methyl-4-[[(3R)-3-pyridin-4-ylpyrrolidin-1-yl]methyl]-2-thiophen-3-yl-1,3-oxazole.
What is the SMILES notation for 5-methyl-4-[[(3R)-3-pyridin-4-ylpyrrolidin-1-yl]methyl]-2-thiophen-3-yl-1,3-oxazole?
The canonical SMILES for 5-methyl-4-[[(3R)-3-pyridin-4-ylpyrrolidin-1-yl]methyl]-2-thiophen-3-yl-1,3-oxazole is Cc1oc(-c2ccsc2)nc1CN1CC[C@H](c2ccncc2)C1.
What is the InChIKey of 5-methyl-4-[[(3R)-3-pyridin-4-ylpyrrolidin-1-yl]methyl]-2-thiophen-3-yl-1,3-oxazole?
The InChIKey is YBZHXMIBBNCDGE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-13-17(20-18(22-13)16-5-9-23-12-16)11-21-8-4-15(10-21)14-2-6-19-7-3-14/h2-3,5-7,9,12,15H,4,8,10-11H2,1H3/t15-/m0/s1.
What are the key properties of 5-methyl-4-[[(3R)-3-pyridin-4-ylpyrrolidin-1-yl]methyl]-2-thiophen-3-yl-1,3-oxazole?
5-methyl-4-[[(3R)-3-pyridin-4-ylpyrrolidin-1-yl]methyl]-2-thiophen-3-yl-1,3-oxazole has a molecular weight of 325.44 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[(3R)-3-pyridin-4-ylpyrrolidin-1-yl]methyl]-2-thiophen-3-yl-1,3-oxazole is sourced from PubChem (CID 164634655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).