4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole

C19H20N6O2S2 — CID 97416558

IUPAC4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESCCCn1c([C@@H]2CCN(S(=O)(=O)c3cccc4nsnc34)C2)nc2cccnc21
InChIInChI=1S/C19H20N6O2S2/c1-2-10-25-18(21-15-6-4-9-20-19(15)25)13-8-11-24(12-13)29(26,27)16-7-3-5-14-17(16)23-28-22-14/h3-7,9,13H,2,8,10-12H2,1H3/t13-/m1/s1
InChIKeyBCZDJSZDFRSRIC-CYBMUJFWSA-N
MW428.54 g/mol
LogP3.02
Rot. Bonds5

About 4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole

4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole (PubChem CID 97416558) has the molecular formula C19H20N6O2S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
PubChem CID97416558
Molecular FormulaC19H20N6O2S2
Molecular Weight428.54 g/mol
Exact Mass428.11
IUPAC Name4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESCCCn1c([C@@H]2CCN(S(=O)(=O)c3cccc4nsnc34)C2)nc2cccnc21
InChIInChI=1S/C19H20N6O2S2/c1-2-10-25-18(21-15-6-4-9-20-19(15)25)13-8-11-24(12-13)29(26,27)16-7-3-5-14-17(16)23-28-22-14/h3-7,9,13H,2,8,10-12H2,1H3/t13-/m1/s1
InChIKeyBCZDJSZDFRSRIC-CYBMUJFWSA-N
XLogP3.02
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole (CID 97416558) is 4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole is CCCn1c([C@@H]2CCN(S(=O)(=O)c3cccc4nsnc34)C2)nc2cccnc21.
What is the InChIKey of 4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is BCZDJSZDFRSRIC-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N6O2S2/c1-2-10-25-18(21-15-6-4-9-20-19(15)25)13-8-11-24(12-13)29(26,27)16-7-3-5-14-17(16)23-28-22-14/h3-7,9,13H,2,8,10-12H2,1H3/t13-/m1/s1.
What are the key properties of 4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 428.54 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 97416558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).