3-phenylmethoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole

C13H15N3OS — CID 43949472

IUPAC3-phenylmethoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole
SMILESc1ccc(COc2nsnc2N2CCCC2)cc1
InChIInChI=1S/C13H15N3OS/c1-2-6-11(7-3-1)10-17-13-12(14-18-15-13)16-8-4-5-9-16/h1-3,6-7H,4-5,8-10H2
InChIKeyKBLUWFZCEVJTTH-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.72
Rot. Bonds4

About 3-phenylmethoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole

3-phenylmethoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole (PubChem CID 43949472) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-phenylmethoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-phenylmethoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole
PubChem CID43949472
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-phenylmethoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole
SMILESc1ccc(COc2nsnc2N2CCCC2)cc1
InChIInChI=1S/C13H15N3OS/c1-2-6-11(7-3-1)10-17-13-12(14-18-15-13)16-8-4-5-9-16/h1-3,6-7H,4-5,8-10H2
InChIKeyKBLUWFZCEVJTTH-UHFFFAOYSA-N
XLogP2.72
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 1088923
CID 1088923
CID 16643986
CID 16643986
CID 43949442
CID 43949442
CID 43949465
CID 43949465
CID 43949468
CID 43949468
CID 43949474
CID 43949474
CID 43949488
CID 43949488
CID 43949497
CID 43949497
CID 43949500
CID 43949500
CID 43949506
CID 43949506
CID 43949520
CID 43949520
CID 43949529
CID 43949529

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole?
The IUPAC name of 3-phenylmethoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole (CID 43949472) is 3-phenylmethoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole.
What is the SMILES notation for 3-phenylmethoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole?
The canonical SMILES for 3-phenylmethoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole is c1ccc(COc2nsnc2N2CCCC2)cc1.
What is the InChIKey of 3-phenylmethoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole?
The InChIKey is KBLUWFZCEVJTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-6-11(7-3-1)10-17-13-12(14-18-15-13)16-8-4-5-9-16/h1-3,6-7H,4-5,8-10H2.
What are the key properties of 3-phenylmethoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole?
3-phenylmethoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole has a molecular weight of 261.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-4-pyrrolidin-1-yl-1,2,5-thiadiazole is sourced from PubChem (CID 43949472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).