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

C31H43N3O2S2 — CID 16746655

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

N-[(1S,2R)-1-benzylsulfanyl-3-[[(4S)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperidin-1-ylacetamide (PubChem CID 16746655) has the molecular formula C31H43N3O2S2 and a molecular weight of 553.84 g/mol. Its IUPAC name is N-[(1S,2R)-1-benzylsulfanyl-3-[[(4S)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperidin-1-ylacetamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-1-benzylsulfanyl-3-[[(4S)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperidin-1-ylacetamide
• PubChem CID: 16746655
• Molecular Formula: C31H43N3O2S2
• Molecular Weight: 553.84 g/mol
• Exact Mass: 553.28
• IUPAC Name: N-[(1S,2R)-1-benzylsulfanyl-3-[[(4S)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperidin-1-ylacetamide
• SMILES: CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H](NC(=O)CN1CCCCC1)SCc1ccccc1)CC1(CCC1)S2
• InChI: InChI=1S/C31H43N3O2S2/c1-2-23-12-13-28-25(18-23)26(19-31(38-28)14-9-15-31)32-20-27(35)30(37-22-24-10-5-3-6-11-24)33-29(36)21-34-16-7-4-8-17-34/h3,5-6,10-13,18,26-27,30,32,35H,2,4,7-9,14-17,19-22H2,1H3,(H,33,36)/t26-,27+,30-/m0/s1
• InChIKey: INRGYLOYFHXGKW-DURBRWELSA-N
• XLogP: 5.52
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.84
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[(4S)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperidin-1-ylacetamide?

The IUPAC name of N-[(1S,2R)-1-benzylsulfanyl-3-[[(4S)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperidin-1-ylacetamide (CID 16746655) is N-[(1S,2R)-1-benzylsulfanyl-3-[[(4S)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperidin-1-ylacetamide.

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

The canonical SMILES for N-[(1S,2R)-1-benzylsulfanyl-3-[[(4S)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperidin-1-ylacetamide is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H](NC(=O)CN1CCCCC1)SCc1ccccc1)CC1(CCC1)S2.

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

The InChIKey is INRGYLOYFHXGKW-DURBRWELSA-N. The full InChI is InChI=1S/C31H43N3O2S2/c1-2-23-12-13-28-25(18-23)26(19-31(38-28)14-9-15-31)32-20-27(35)30(37-22-24-10-5-3-6-11-24)33-29(36)21-34-16-7-4-8-17-34/h3,5-6,10-13,18,26-27,30,32,35H,2,4,7-9,14-17,19-22H2,1H3,(H,33,36)/t26-,27+,30-/m0/s1.

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

N-[(1S,2R)-1-benzylsulfanyl-3-[[(4S)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperidin-1-ylacetamide has a molecular weight of 553.84 g/mol, XLogP of 5.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-1-benzylsulfanyl-3-[[(4S)-6-ethylspiro[3,4-dihydrothiochromene-2,1'-cyclobutane]-4-yl]amino]-2-hydroxypropyl]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 16746655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).