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

C24H27N3OS — CID 57189924

IUPAC4-[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
SMILESOc1ccc(N2CCN(CCCCN3Sc4cccc5cccc3c45)CC2)cc1
InChIInChI=1S/C24H27N3OS/c28-21-11-9-20(10-12-21)26-17-15-25(16-18-26)13-1-2-14-27-22-7-3-5-19-6-4-8-23(29-27)24(19)22/h3-12,28H,1-2,13-18H2
InChIKeyZEFXLGOEJFRIOO-UHFFFAOYSA-N
MW405.57 g/mol
LogP4.97
Rot. Bonds6

About 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

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 (PubChem CID 57189924) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID57189924
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name4-[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
SMILESOc1ccc(N2CCN(CCCCN3Sc4cccc5cccc3c45)CC2)cc1
InChIInChI=1S/C24H27N3OS/c28-21-11-9-20(10-12-21)26-17-15-25(16-18-26)13-1-2-14-27-22-7-3-5-19-6-4-8-23(29-27)24(19)22/h3-12,28H,1-2,13-18H2
InChIKeyZEFXLGOEJFRIOO-UHFFFAOYSA-N
XLogP4.97
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1ccc(N2CCN(CCCCN3Sc4cccc5cccc3c45)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is ZEFXLGOEJFRIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS/c28-21-11-9-20(10-12-21)26-17-15-25(16-18-26)13-1-2-14-27-22-7-3-5-19-6-4-8-23(29-27)24(19)22/h3-12,28H,1-2,13-18H2.
What are the key properties of 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?
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 has a molecular weight of 405.57 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57189924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).