3-[(2,5-dimethylphenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole

C15H19N3OS — CID 43949477

IUPAC3-[(2,5-dimethylphenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole
SMILESCc1ccc(C)c(COc2nsnc2N2CCCC2)c1
InChIInChI=1S/C15H19N3OS/c1-11-5-6-12(2)13(9-11)10-19-15-14(16-20-17-15)18-7-3-4-8-18/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyJBDXLAGOMCMSNB-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.33
Rot. Bonds4

About 3-[(2,5-dimethylphenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole

3-[(2,5-dimethylphenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole (PubChem CID 43949477) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole
PubChem CID43949477
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-[(2,5-dimethylphenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole
SMILESCc1ccc(C)c(COc2nsnc2N2CCCC2)c1
InChIInChI=1S/C15H19N3OS/c1-11-5-6-12(2)13(9-11)10-19-15-14(16-20-17-15)18-7-3-4-8-18/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyJBDXLAGOMCMSNB-UHFFFAOYSA-N
XLogP3.33
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 1088923
CID 1088923
CID 43949442
CID 43949442
CID 43949465
CID 43949465
CID 43949468
CID 43949468
CID 43949474
CID 43949474
CID 43949497
CID 43949497
CID 43949500
CID 43949500
CID 43949506
CID 43949506
CID 43949529
CID 43949529
CID 43949532
CID 43949532
CID 43949558
CID 43949558
CID 43949581
CID 43949581

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole?
The IUPAC name of 3-[(2,5-dimethylphenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole (CID 43949477) is 3-[(2,5-dimethylphenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole is Cc1ccc(C)c(COc2nsnc2N2CCCC2)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole?
The InChIKey is JBDXLAGOMCMSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-11-5-6-12(2)13(9-11)10-19-15-14(16-20-17-15)18-7-3-4-8-18/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of 3-[(2,5-dimethylphenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole?
3-[(2,5-dimethylphenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole has a molecular weight of 289.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methoxy]-4-pyrrolidin-1-yl-1,2,5-thiadiazole is sourced from PubChem (CID 43949477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).