2-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H28N4O5S2 — CID 18884742

About 2-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 18884742) has the molecular formula C24H28N4O5S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 18884742
• Molecular Formula: C24H28N4O5S2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.15
• IUPAC Name: 2-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nnc(CC(C)C)s2)cc1OC
• InChI: InChI=1S/C24H28N4O5S2/c1-15(2)11-22-26-27-24(34-22)25-23(29)19-12-16-7-5-6-8-17(16)14-28(19)35(30,31)18-9-10-20(32-3)21(13-18)33-4/h5-10,13,15,19H,11-12,14H2,1-4H3,(H,25,27,29)
• InChIKey: GVAIFBXYRBLMKE-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 18884742) is 2-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nnc(CC(C)C)s2)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is GVAIFBXYRBLMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S2/c1-15(2)11-22-26-27-24(34-22)25-23(29)19-12-16-7-5-6-8-17(16)14-28(19)35(30,31)18-9-10-20(32-3)21(13-18)33-4/h5-10,13,15,19H,11-12,14H2,1-4H3,(H,25,27,29).

What are the key properties of 2-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 516.65 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 18884742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).