7-[(2R)-2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine

C16H15ClN4OS — CID 44553573

IUPAC7-[(2R)-2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine
SMILESClc1ccccc1OC[C@H]1CCCN1c1ccnc2nsnc12
InChIInChI=1S/C16H15ClN4OS/c17-12-5-1-2-6-14(12)22-10-11-4-3-9-21(11)13-7-8-18-16-15(13)19-23-20-16/h1-2,5-8,11H,3-4,9-10H2/t11-/m1/s1
InChIKeyDFGSTBBUQSYXJQ-LLVKDONJSA-N
MW346.84 g/mol
LogP3.79
Rot. Bonds4

About 7-[(2R)-2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine

7-[(2R)-2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine (PubChem CID 44553573) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is 7-[(2R)-2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine.

Molecular Properties

Compound Name7-[(2R)-2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine
PubChem CID44553573
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC Name7-[(2R)-2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine
SMILESClc1ccccc1OC[C@H]1CCCN1c1ccnc2nsnc12
InChIInChI=1S/C16H15ClN4OS/c17-12-5-1-2-6-14(12)22-10-11-4-3-9-21(11)13-7-8-18-16-15(13)19-23-20-16/h1-2,5-8,11H,3-4,9-10H2/t11-/m1/s1
InChIKeyDFGSTBBUQSYXJQ-LLVKDONJSA-N
XLogP3.79
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine?
The IUPAC name of 7-[(2R)-2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine (CID 44553573) is 7-[(2R)-2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine.
What is the SMILES notation for 7-[(2R)-2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine?
The canonical SMILES for 7-[(2R)-2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine is Clc1ccccc1OC[C@H]1CCCN1c1ccnc2nsnc12.
What is the InChIKey of 7-[(2R)-2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine?
The InChIKey is DFGSTBBUQSYXJQ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c17-12-5-1-2-6-14(12)22-10-11-4-3-9-21(11)13-7-8-18-16-15(13)19-23-20-16/h1-2,5-8,11H,3-4,9-10H2/t11-/m1/s1.
What are the key properties of 7-[(2R)-2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine?
7-[(2R)-2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine has a molecular weight of 346.84 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(2-chlorophenoxy)methyl]pyrrolidin-1-yl]-[1,2,5]thiadiazolo[3,4-b]pyridine is sourced from PubChem (CID 44553573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).