(1S,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C28H38N4O2S — CID 142992221

IUPAC(1S,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILES[H]/N=C(/c1ccccc1S)N1CCN(C[C@@H]2CCCC[C@H]2CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1
InChIInChI=1S/C28H38N4O2S/c29-26(22-7-3-4-8-23(22)35)31-13-11-30(12-14-31)16-20-5-1-2-6-21(20)17-32-27(33)24-18-9-10-19(15-18)25(24)28(32)34/h3-4,7-8,18-21,24-25,29,35H,1-2,5-6,9-17H2/b29-26-/t18-,19-,20-,21-,24-,25+/m0/s1
InChIKeyFHHFCCVMZPUWRR-FGEZDIGQSA-N
MW494.71 g/mol
LogP3.76
Rot. Bonds5

About (1S,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 142992221) has the molecular formula C28H38N4O2S and a molecular weight of 494.71 g/mol. Its IUPAC name is (1S,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID142992221
Molecular FormulaC28H38N4O2S
Molecular Weight494.71 g/mol
Exact Mass494.27
IUPAC Name(1S,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILES[H]/N=C(/c1ccccc1S)N1CCN(C[C@@H]2CCCC[C@H]2CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1
InChIInChI=1S/C28H38N4O2S/c29-26(22-7-3-4-8-23(22)35)31-13-11-30(12-14-31)16-20-5-1-2-6-21(20)17-32-27(33)24-18-9-10-19(15-18)25(24)28(32)34/h3-4,7-8,18-21,24-25,29,35H,1-2,5-6,9-17H2/b29-26-/t18-,19-,20-,21-,24-,25+/m0/s1
InChIKeyFHHFCCVMZPUWRR-FGEZDIGQSA-N
XLogP3.76
TPSA67.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.71
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1S,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione 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 (1S,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 142992221) is (1S,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is [H]/N=C(/c1ccccc1S)N1CCN(C[C@@H]2CCCC[C@H]2CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1.
What is the InChIKey of (1S,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is FHHFCCVMZPUWRR-FGEZDIGQSA-N. The full InChI is InChI=1S/C28H38N4O2S/c29-26(22-7-3-4-8-23(22)35)31-13-11-30(12-14-31)16-20-5-1-2-6-21(20)17-32-27(33)24-18-9-10-19(15-18)25(24)28(32)34/h3-4,7-8,18-21,24-25,29,35H,1-2,5-6,9-17H2/b29-26-/t18-,19-,20-,21-,24-,25+/m0/s1.
What are the key properties of (1S,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 494.71 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(2-sulfanylbenzenecarboximidoyl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 142992221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).