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

C23H26N4O3S2 — CID 18884729

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

2-(4-methylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 18884729) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-methylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 18884729
• Molecular Formula: C23H26N4O3S2
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.14
• IUPAC Name: 2-(4-methylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nnc(CC(C)C)s2)cc1
• InChI: InChI=1S/C23H26N4O3S2/c1-15(2)12-21-25-26-23(31-21)24-22(28)20-13-17-6-4-5-7-18(17)14-27(20)32(29,30)19-10-8-16(3)9-11-19/h4-11,15,20H,12-14H2,1-3H3,(H,24,26,28)
• InChIKey: TWYSCEJCMCJLMJ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(4-methylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 18884729) is 2-(4-methylphenyl)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-(4-methylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-(4-methylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nnc(CC(C)C)s2)cc1.

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

The InChIKey is TWYSCEJCMCJLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-15(2)12-21-25-26-23(31-21)24-22(28)20-13-17-6-4-5-7-18(17)14-27(20)32(29,30)19-10-8-16(3)9-11-19/h4-11,15,20H,12-14H2,1-3H3,(H,24,26,28).

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

2-(4-methylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)sulfonyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 18884729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).