5-[(1S,2S)-2-[bis(cyclopropylmethyl)amino]cyclopentyl]oxy-2-(2-methylidene-6-sulfanylidenepiperidin-3-yl)-3H-isoindole-1-thione

C27H35N3OS2 — CID 170115052

About 5-[(1S,2S)-2-[bis(cyclopropylmethyl)amino]cyclopentyl]oxy-2-(2-methylidene-6-sulfanylidenepiperidin-3-yl)-3H-isoindole-1-thione

5-[(1S,2S)-2-[bis(cyclopropylmethyl)amino]cyclopentyl]oxy-2-(2-methylidene-6-sulfanylidenepiperidin-3-yl)-3H-isoindole-1-thione (PubChem CID 170115052) has the molecular formula C27H35N3OS2 and a molecular weight of 481.73 g/mol. Its IUPAC name is 5-[(1S,2S)-2-[bis(cyclopropylmethyl)amino]cyclopentyl]oxy-2-(2-methylidene-6-sulfanylidenepiperidin-3-yl)-3H-isoindole-1-thione.

Molecular Properties

• Compound Name: 5-[(1S,2S)-2-[bis(cyclopropylmethyl)amino]cyclopentyl]oxy-2-(2-methylidene-6-sulfanylidenepiperidin-3-yl)-3H-isoindole-1-thione
• PubChem CID: 170115052
• Molecular Formula: C27H35N3OS2
• Molecular Weight: 481.73 g/mol
• Exact Mass: 481.22
• IUPAC Name: 5-[(1S,2S)-2-[bis(cyclopropylmethyl)amino]cyclopentyl]oxy-2-(2-methylidene-6-sulfanylidenepiperidin-3-yl)-3H-isoindole-1-thione
• SMILES: C=C1NC(=S)CCC1N1Cc2cc(O[C@H]3CCC[C@@H]3N(CC3CC3)CC3CC3)ccc2C1=S
• InChI: InChI=1S/C27H35N3OS2/c1-17-23(11-12-26(32)28-17)30-16-20-13-21(9-10-22(20)27(30)33)31-25-4-2-3-24(25)29(14-18-5-6-18)15-19-7-8-19/h9-10,13,18-19,23-25H,1-8,11-12,14-16H2,(H,28,32)/t23?,24-,25-/m0/s1
• InChIKey: MEOPSOLKZMZLEY-DJHGOXGWSA-N
• XLogP: 5.19
• TPSA: 27.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.73
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S)-2-[bis(cyclopropylmethyl)amino]cyclopentyl]oxy-2-(2-methylidene-6-sulfanylidenepiperidin-3-yl)-3H-isoindole-1-thione?

The IUPAC name of 5-[(1S,2S)-2-[bis(cyclopropylmethyl)amino]cyclopentyl]oxy-2-(2-methylidene-6-sulfanylidenepiperidin-3-yl)-3H-isoindole-1-thione (CID 170115052) is 5-[(1S,2S)-2-[bis(cyclopropylmethyl)amino]cyclopentyl]oxy-2-(2-methylidene-6-sulfanylidenepiperidin-3-yl)-3H-isoindole-1-thione.

What is the SMILES notation for 5-[(1S,2S)-2-[bis(cyclopropylmethyl)amino]cyclopentyl]oxy-2-(2-methylidene-6-sulfanylidenepiperidin-3-yl)-3H-isoindole-1-thione?

The canonical SMILES for 5-[(1S,2S)-2-[bis(cyclopropylmethyl)amino]cyclopentyl]oxy-2-(2-methylidene-6-sulfanylidenepiperidin-3-yl)-3H-isoindole-1-thione is C=C1NC(=S)CCC1N1Cc2cc(O[C@H]3CCC[C@@H]3N(CC3CC3)CC3CC3)ccc2C1=S.

What is the InChIKey of 5-[(1S,2S)-2-[bis(cyclopropylmethyl)amino]cyclopentyl]oxy-2-(2-methylidene-6-sulfanylidenepiperidin-3-yl)-3H-isoindole-1-thione?

The InChIKey is MEOPSOLKZMZLEY-DJHGOXGWSA-N. The full InChI is InChI=1S/C27H35N3OS2/c1-17-23(11-12-26(32)28-17)30-16-20-13-21(9-10-22(20)27(30)33)31-25-4-2-3-24(25)29(14-18-5-6-18)15-19-7-8-19/h9-10,13,18-19,23-25H,1-8,11-12,14-16H2,(H,28,32)/t23?,24-,25-/m0/s1.

What are the key properties of 5-[(1S,2S)-2-[bis(cyclopropylmethyl)amino]cyclopentyl]oxy-2-(2-methylidene-6-sulfanylidenepiperidin-3-yl)-3H-isoindole-1-thione?

5-[(1S,2S)-2-[bis(cyclopropylmethyl)amino]cyclopentyl]oxy-2-(2-methylidene-6-sulfanylidenepiperidin-3-yl)-3H-isoindole-1-thione has a molecular weight of 481.73 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S,2S)-2-[bis(cyclopropylmethyl)amino]cyclopentyl]oxy-2-(2-methylidene-6-sulfanylidenepiperidin-3-yl)-3H-isoindole-1-thione is sourced from PubChem (CID 170115052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).