4-[4-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]piperazin-1-yl]phenol

C22H23N3O3S — CID 19817091

IUPAC4-[4-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]piperazin-1-yl]phenol
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCN1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C22H23N3O3S/c26-19-9-7-18(8-10-19)24-14-11-23(12-15-24)13-16-25-20-5-1-3-17-4-2-6-21(22(17)20)29(25,27)28/h1-10,26H,11-16H2
InChIKeyNPMXRLUJRXEHOX-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.88
Rot. Bonds4

About 4-[4-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]piperazin-1-yl]phenol

4-[4-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]piperazin-1-yl]phenol (PubChem CID 19817091) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-[4-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]piperazin-1-yl]phenol
PubChem CID19817091
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name4-[4-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]piperazin-1-yl]phenol
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCN1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C22H23N3O3S/c26-19-9-7-18(8-10-19)24-14-11-23(12-15-24)13-16-25-20-5-1-3-17-4-2-6-21(22(17)20)29(25,27)28/h1-10,26H,11-16H2
InChIKeyNPMXRLUJRXEHOX-UHFFFAOYSA-N
XLogP2.88
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]piperazin-1-yl]phenol with MolForge

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Related Compounds

4-[4-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butyl]piperazin-1-yl]phenol
CID 19817080
3-[4-[3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]phenol
CID 19817099
3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 19817097
3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 155519516
3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride
CID 155546189
3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 11397459
3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanoic acid
CID 4962774
4-[4-[4-(2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butyl]piperazin-1-yl]phenol
CID 57189924
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-7-(125I)iodo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene 2,2-dioxide
CID 10674202
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 34192060
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 26881703
3-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 19817081

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]piperazin-1-yl]phenol (CID 19817091) is 4-[4-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]piperazin-1-yl]phenol is O=S1(=O)c2cccc3cccc(c23)N1CCN1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of 4-[4-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]piperazin-1-yl]phenol?
The InChIKey is NPMXRLUJRXEHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c26-19-9-7-18(8-10-19)24-14-11-23(12-15-24)13-16-25-20-5-1-3-17-4-2-6-21(22(17)20)29(25,27)28/h1-10,26H,11-16H2.
What are the key properties of 4-[4-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]piperazin-1-yl]phenol?
4-[4-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]piperazin-1-yl]phenol has a molecular weight of 409.51 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethyl]piperazin-1-yl]phenol is sourced from PubChem (CID 19817091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).