[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione

C33H43N3S2 — CID 175628226

IUPAC[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione
SMILESCC1(C)CN(C(=S)C23CC4CC(c5ccccc5)(CC(C2)C42CCN2SCc2ccccc2)C3)CC[C@@H]1N
InChIInChI=1S/C33H43N3S2/c1-30(2)23-35(15-13-28(30)34)29(37)32-19-26-17-31(22-32,25-11-7-4-8-12-25)18-27(20-32)33(26)14-16-36(33)38-21-24-9-5-3-6-10-24/h3-12,26-28H,13-23,34H2,1-2H3/t26?,27?,28-,31?,32?,33?/m0/s1
InChIKeyVJOCYECDOSGABA-JOZNSCMRSA-N
MW545.86 g/mol
LogP6.81
Rot. Bonds5

About [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione

[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione (PubChem CID 175628226) has the molecular formula C33H43N3S2 and a molecular weight of 545.86 g/mol. Its IUPAC name is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione.

Molecular Properties

Compound Name[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione
PubChem CID175628226
Molecular FormulaC33H43N3S2
Molecular Weight545.86 g/mol
Exact Mass545.29
IUPAC Name[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione
SMILESCC1(C)CN(C(=S)C23CC4CC(c5ccccc5)(CC(C2)C42CCN2SCc2ccccc2)C3)CC[C@@H]1N
InChIInChI=1S/C33H43N3S2/c1-30(2)23-35(15-13-28(30)34)29(37)32-19-26-17-31(22-32,25-11-7-4-8-12-25)18-27(20-32)33(26)14-16-36(33)38-21-24-9-5-3-6-10-24/h3-12,26-28H,13-23,34H2,1-2H3/t26?,27?,28-,31?,32?,33?/m0/s1
InChIKeyVJOCYECDOSGABA-JOZNSCMRSA-N
XLogP6.81
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.86
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione?
The IUPAC name of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione (CID 175628226) is [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione.
What is the SMILES notation for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione?
The canonical SMILES for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione is CC1(C)CN(C(=S)C23CC4CC(c5ccccc5)(CC(C2)C42CCN2SCc2ccccc2)C3)CC[C@@H]1N.
What is the InChIKey of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione?
The InChIKey is VJOCYECDOSGABA-JOZNSCMRSA-N. The full InChI is InChI=1S/C33H43N3S2/c1-30(2)23-35(15-13-28(30)34)29(37)32-19-26-17-31(22-32,25-11-7-4-8-12-25)18-27(20-32)33(26)14-16-36(33)38-21-24-9-5-3-6-10-24/h3-12,26-28H,13-23,34H2,1-2H3/t26?,27?,28-,31?,32?,33?/m0/s1.
What are the key properties of [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione?
[(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione has a molecular weight of 545.86 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-amino-3,3-dimethylpiperidin-1-yl]-(1'-benzylsulfanyl-3-phenylspiro[adamantane-6,2'-azetidine]-1-yl)methanethione is sourced from PubChem (CID 175628226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).