1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride

C20H20ClN5O2S2 — CID 71259206

IUPAC1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride
SMILESCl.Cn1cc(-c2cccc3c2CCNC3)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C20H19N5O2S2.ClH/c1-25-11-18(16-4-2-3-13-10-21-8-7-15(13)16)17-6-5-14(9-19(17)25)29(26,27)24-20-22-12-23-28-20;/h2-6,9,11-12,21H,7-8,10H2,1H3,(H,22,23,24);1H
InChIKeyIWYCOKJRGXGNOG-UHFFFAOYSA-N
MW462.00 g/mol
LogP3.57
Rot. Bonds4

About 1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride

1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride (PubChem CID 71259206) has the molecular formula C20H20ClN5O2S2 and a molecular weight of 462.00 g/mol. Its IUPAC name is 1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride.

Molecular Properties

Compound Name1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride
PubChem CID71259206
Molecular FormulaC20H20ClN5O2S2
Molecular Weight462.00 g/mol
Exact Mass461.07
IUPAC Name1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride
SMILESCl.Cn1cc(-c2cccc3c2CCNC3)c2ccc(S(=O)(=O)Nc3ncns3)cc21
InChIInChI=1S/C20H19N5O2S2.ClH/c1-25-11-18(16-4-2-3-13-10-21-8-7-15(13)16)17-6-5-14(9-19(17)25)29(26,27)24-20-22-12-23-28-20;/h2-6,9,11-12,21H,7-8,10H2,1H3,(H,22,23,24);1H
InChIKeyIWYCOKJRGXGNOG-UHFFFAOYSA-N
XLogP3.57
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.00
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride?
The IUPAC name of 1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride (CID 71259206) is 1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride.
What is the SMILES notation for 1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride?
The canonical SMILES for 1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride is Cl.Cn1cc(-c2cccc3c2CCNC3)c2ccc(S(=O)(=O)Nc3ncns3)cc21.
What is the InChIKey of 1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride?
The InChIKey is IWYCOKJRGXGNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S2.ClH/c1-25-11-18(16-4-2-3-13-10-21-8-7-15(13)16)17-6-5-14(9-19(17)25)29(26,27)24-20-22-12-23-28-20;/h2-6,9,11-12,21H,7-8,10H2,1H3,(H,22,23,24);1H.
What are the key properties of 1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride?
1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride has a molecular weight of 462.00 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)-N-(1,2,4-thiadiazol-5-yl)indole-6-sulfonamide;hydrochloride is sourced from PubChem (CID 71259206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).