N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperazin-1-ylacetamide

C30H42N4O2S2 — CID 16747340

About N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperazin-1-ylacetamide

N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperazin-1-ylacetamide (PubChem CID 16747340) has the molecular formula C30H42N4O2S2 and a molecular weight of 554.83 g/mol. Its IUPAC name is N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperazin-1-ylacetamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperazin-1-ylacetamide
• PubChem CID: 16747340
• Molecular Formula: C30H42N4O2S2
• Molecular Weight: 554.83 g/mol
• Exact Mass: 554.27
• IUPAC Name: N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperazin-1-ylacetamide
• SMILES: CCc1ccc2c(c1)[C@H](NC[C@@H](O)[C@@H](NC(=O)CN1CCNCC1)SCc1ccccc1)CC1(CCC1)S2
• InChI: InChI=1S/C30H42N4O2S2/c1-2-22-9-10-27-24(17-22)25(18-30(38-27)11-6-12-30)32-19-26(35)29(37-21-23-7-4-3-5-8-23)33-28(36)20-34-15-13-31-14-16-34/h3-5,7-10,17,25-26,29,31-32,35H,2,6,11-16,18-21H2,1H3,(H,33,36)/t25-,26-,29+/m1/s1
• InChIKey: FFFLPZCXRXOTPP-GEBXHLAXSA-N
• XLogP: 3.94
• TPSA: 76.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.83
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperazin-1-ylacetamide?

The IUPAC name of N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperazin-1-ylacetamide (CID 16747340) is N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperazin-1-ylacetamide.

What is the SMILES notation for N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperazin-1-ylacetamide?

The canonical SMILES for N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperazin-1-ylacetamide is CCc1ccc2c(c1)[C@H](NC[C@@H](O)[C@@H](NC(=O)CN1CCNCC1)SCc1ccccc1)CC1(CCC1)S2.

What is the InChIKey of N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperazin-1-ylacetamide?

The InChIKey is FFFLPZCXRXOTPP-GEBXHLAXSA-N. The full InChI is InChI=1S/C30H42N4O2S2/c1-2-22-9-10-27-24(17-22)25(18-30(38-27)11-6-12-30)32-19-26(35)29(37-21-23-7-4-3-5-8-23)33-28(36)20-34-15-13-31-14-16-34/h3-5,7-10,17,25-26,29,31-32,35H,2,6,11-16,18-21H2,1H3,(H,33,36)/t25-,26-,29+/m1/s1.

What are the key properties of N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperazin-1-ylacetamide?

N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperazin-1-ylacetamide has a molecular weight of 554.83 g/mol, XLogP of 3.94, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-1-benzylsulfanyl-3-[[(4R)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperazin-1-ylacetamide is sourced from PubChem (CID 16747340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).