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

C27H33N3O3S — CID 11397459

IUPAC3-[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
SMILESCOc1ccccc1N1CCN(CCCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIInChI=1S/C27H33N3O3S/c1-33-25-14-5-4-12-23(25)29-20-18-28(19-21-29)16-6-2-3-7-17-30-24-13-8-10-22-11-9-15-26(27(22)24)34(30,31)32/h4-5,8-15H,2-3,6-7,16-21H2,1H3
InChIKeyWTJYDHGHZDHLQW-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.74
Rot. Bonds9

About 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

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 (PubChem CID 11397459) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID11397459
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name3-[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
SMILESCOc1ccccc1N1CCN(CCCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIInChI=1S/C27H33N3O3S/c1-33-25-14-5-4-12-23(25)29-20-18-28(19-21-29)16-6-2-3-7-17-30-24-13-8-10-22-11-9-15-26(27(22)24)34(30,31)32/h4-5,8-15H,2-3,6-7,16-21H2,1H3
InChIKeyWTJYDHGHZDHLQW-UHFFFAOYSA-N
XLogP4.74
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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-[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-[3-[4-(1H-indol-5-yl)piperazin-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 10204026
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-[3-(3-naphthalen-1-yloxypyrrolidin-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 19382435
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
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
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 59144993
1-carbazol-9-yl-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one
CID 122498630
3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
CID 118713683

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1N1CCN(CCCCCCN2c3cccc4cccc(c34)S2(=O)=O)CC1.
What is the InChIKey of 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?
The InChIKey is WTJYDHGHZDHLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-33-25-14-5-4-12-23(25)29-20-18-28(19-21-29)16-6-2-3-7-17-30-24-13-8-10-22-11-9-15-26(27(22)24)34(30,31)32/h4-5,8-15H,2-3,6-7,16-21H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 479.65 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11397459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).