(3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H18N4O3S2 — CID 52716317

About (3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 52716317) has the molecular formula C22H18N4O3S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is (3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 52716317
• Molecular Formula: C22H18N4O3S2
• Molecular Weight: 450.55 g/mol
• Exact Mass: 450.08
• IUPAC Name: (3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: O=C(Nc1nncs1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C22H18N4O3S2/c27-21(24-22-25-23-14-30-22)20-12-17-7-3-4-8-18(17)13-26(20)31(28,29)19-10-9-15-5-1-2-6-16(15)11-19/h1-11,14,20H,12-13H2,(H,24,25,27)/t20-/m0/s1
• InChIKey: JQTVLYPQMUEVOW-FQEVSTJZSA-N
• XLogP: 3.45
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.55
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 52716317) is (3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(Nc1nncs1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1.

What is the InChIKey of (3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is JQTVLYPQMUEVOW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18N4O3S2/c27-21(24-22-25-23-14-30-22)20-12-17-7-3-4-8-18(17)13-26(20)31(28,29)19-10-9-15-5-1-2-6-16(15)11-19/h1-11,14,20H,12-13H2,(H,24,25,27)/t20-/m0/s1.

What are the key properties of (3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 450.55 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-naphthalen-2-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 52716317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).