3-[[(1S)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol

C16H21N3OS2 — CID 95936420

About 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol

3-[[(1S)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol (PubChem CID 95936420) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol
• PubChem CID: 95936420
• Molecular Formula: C16H21N3OS2
• Molecular Weight: 335.50 g/mol
• Exact Mass: 335.11
• IUPAC Name: 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol
• SMILES: CSc1nnc(CN(CCCO)[C@H]2CCc3ccccc32)s1
• InChI: InChI=1S/C16H21N3OS2/c1-21-16-18-17-15(22-16)11-19(9-4-10-20)14-8-7-12-5-2-3-6-13(12)14/h2-3,5-6,14,20H,4,7-11H2,1H3/t14-/m0/s1
• InChIKey: UQVCOHNCCISXBV-AWEZNQCLSA-N
• XLogP: 3.13
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.50
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol?

The IUPAC name of 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol (CID 95936420) is 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol.

What is the SMILES notation for 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol?

The canonical SMILES for 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol is CSc1nnc(CN(CCCO)[C@H]2CCc3ccccc32)s1.

What is the InChIKey of 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol?

The InChIKey is UQVCOHNCCISXBV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-21-16-18-17-15(22-16)11-19(9-4-10-20)14-8-7-12-5-2-3-6-13(12)14/h2-3,5-6,14,20H,4,7-11H2,1H3/t14-/m0/s1.

What are the key properties of 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol?

3-[[(1S)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol has a molecular weight of 335.50 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)methyl]amino]propan-1-ol is sourced from PubChem (CID 95936420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).