2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol

C20H32N2O3S2 — CID 98573458

IUPAC2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol
SMILESCOc1cc(CN2CCN(C3CSCCSC3)C[C@H]2CCO)cc(OC)c1
InChIInChI=1S/C20H32N2O3S2/c1-24-19-9-16(10-20(11-19)25-2)12-21-4-5-22(13-17(21)3-6-23)18-14-26-7-8-27-15-18/h9-11,17-18,23H,3-8,12-15H2,1-2H3/t17-/m1/s1
InChIKeyAUHLOHVEMCVZKT-QGZVFWFLSA-N
MW412.62 g/mol
LogP2.42
Rot. Bonds7

About 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol

2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol (PubChem CID 98573458) has the molecular formula C20H32N2O3S2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol
PubChem CID98573458
Molecular FormulaC20H32N2O3S2
Molecular Weight412.62 g/mol
Exact Mass412.19
IUPAC Name2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol
SMILESCOc1cc(CN2CCN(C3CSCCSC3)C[C@H]2CCO)cc(OC)c1
InChIInChI=1S/C20H32N2O3S2/c1-24-19-9-16(10-20(11-19)25-2)12-21-4-5-22(13-17(21)3-6-23)18-14-26-7-8-27-15-18/h9-11,17-18,23H,3-8,12-15H2,1-2H3/t17-/m1/s1
InChIKeyAUHLOHVEMCVZKT-QGZVFWFLSA-N
XLogP2.42
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol (CID 98573458) is 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol is COc1cc(CN2CCN(C3CSCCSC3)C[C@H]2CCO)cc(OC)c1.
What is the InChIKey of 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol?
The InChIKey is AUHLOHVEMCVZKT-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H32N2O3S2/c1-24-19-9-16(10-20(11-19)25-2)12-21-4-5-22(13-17(21)3-6-23)18-14-26-7-8-27-15-18/h9-11,17-18,23H,3-8,12-15H2,1-2H3/t17-/m1/s1.
What are the key properties of 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol?
2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol has a molecular weight of 412.62 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol is sourced from PubChem (CID 98573458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).