3,5-dimethyl-4-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrrolidin-2-yl]-1,2-oxazole

C17H20N4OS — CID 50968631

IUPAC3,5-dimethyl-4-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCc1noc(C)c1C1CCCN1Cc1cccn1-c1nccs1
InChIInChI=1S/C17H20N4OS/c1-12-16(13(2)22-19-12)15-6-4-8-20(15)11-14-5-3-9-21(14)17-18-7-10-23-17/h3,5,7,9-10,15H,4,6,8,11H2,1-2H3
InChIKeyHBQDVAKDTBQMCS-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.88
Rot. Bonds4

About 3,5-dimethyl-4-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrrolidin-2-yl]-1,2-oxazole

3,5-dimethyl-4-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrrolidin-2-yl]-1,2-oxazole (PubChem CID 50968631) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 3,5-dimethyl-4-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrrolidin-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrrolidin-2-yl]-1,2-oxazole
PubChem CID50968631
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name3,5-dimethyl-4-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrrolidin-2-yl]-1,2-oxazole
SMILESCc1noc(C)c1C1CCCN1Cc1cccn1-c1nccs1
InChIInChI=1S/C17H20N4OS/c1-12-16(13(2)22-19-12)15-6-4-8-20(15)11-14-5-3-9-21(14)17-18-7-10-23-17/h3,5,7,9-10,15H,4,6,8,11H2,1-2H3
InChIKeyHBQDVAKDTBQMCS-UHFFFAOYSA-N
XLogP3.88
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrrolidin-2-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrrolidin-2-yl]-1,2-oxazole (CID 50968631) is 3,5-dimethyl-4-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrrolidin-2-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrrolidin-2-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrrolidin-2-yl]-1,2-oxazole is Cc1noc(C)c1C1CCCN1Cc1cccn1-c1nccs1.
What is the InChIKey of 3,5-dimethyl-4-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrrolidin-2-yl]-1,2-oxazole?
The InChIKey is HBQDVAKDTBQMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-12-16(13(2)22-19-12)15-6-4-8-20(15)11-14-5-3-9-21(14)17-18-7-10-23-17/h3,5,7,9-10,15H,4,6,8,11H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrrolidin-2-yl]-1,2-oxazole?
3,5-dimethyl-4-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrrolidin-2-yl]-1,2-oxazole has a molecular weight of 328.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[1-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]pyrrolidin-2-yl]-1,2-oxazole is sourced from PubChem (CID 50968631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).