ethane;molecular hydrogen;(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

C30H48N4O2S — CID 142992220

IUPACethane;molecular hydrogen;(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
SMILESCC.[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.[H][H].[H][H]
InChIInChI=1S/C28H38N4O2S.C2H6.2H2/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;1-2;;/h3-4,7-8,18-21,24-25,29,35H,1-2,5-6,9-17H2;1-2H3;2*1H/b29-26-;;;/t18-,19-,20-,21-,24-,25+;;;/m0.../s1
InChIKeyXDJNQTCSDQUXTG-KSFKWSFPSA-N
MW528.81 g/mol
LogP5.27
Rot. Bonds5

About ethane;molecular hydrogen;(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

ethane;molecular hydrogen;(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 142992220) has the molecular formula C30H48N4O2S and a molecular weight of 528.81 g/mol. Its IUPAC name is ethane;molecular hydrogen;(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 Nameethane;molecular hydrogen;(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 CID142992220
Molecular FormulaC30H48N4O2S
Molecular Weight528.81 g/mol
Exact Mass528.35
IUPAC Nameethane;molecular hydrogen;(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
SMILESCC.[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.[H][H].[H][H]
InChIInChI=1S/C28H38N4O2S.C2H6.2H2/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;1-2;;/h3-4,7-8,18-21,24-25,29,35H,1-2,5-6,9-17H2;1-2H3;2*1H/b29-26-;;;/t18-,19-,20-,21-,24-,25+;;;/m0.../s1
InChIKeyXDJNQTCSDQUXTG-KSFKWSFPSA-N
XLogP5.27
TPSA67.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.81
LogP ≤ 55.27
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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;(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 ethane;molecular hydrogen;(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 142992220) is ethane;molecular hydrogen;(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 ethane;molecular hydrogen;(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 ethane;molecular hydrogen;(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 CC.[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.[H][H].[H][H].
What is the InChIKey of ethane;molecular hydrogen;(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 XDJNQTCSDQUXTG-KSFKWSFPSA-N. The full InChI is InChI=1S/C28H38N4O2S.C2H6.2H2/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;1-2;;/h3-4,7-8,18-21,24-25,29,35H,1-2,5-6,9-17H2;1-2H3;2*1H/b29-26-;;;/t18-,19-,20-,21-,24-,25+;;;/m0.../s1.
What are the key properties of ethane;molecular hydrogen;(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?
ethane;molecular hydrogen;(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 528.81 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;(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 142992220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).