4-[4-[3-(2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]aniline

C23H26N4S — CID 57023924

IUPAC4-[4-[3-(2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]aniline
SMILESNc1ccc(N2CCN(CCCN3Sc4cccc5cccc3c45)CC2)cc1
InChIInChI=1S/C23H26N4S/c24-19-8-10-20(11-9-19)26-16-14-25(15-17-26)12-3-13-27-21-6-1-4-18-5-2-7-22(28-27)23(18)21/h1-2,4-11H,3,12-17,24H2
InChIKeyZHTFDUXXLXIVKU-UHFFFAOYSA-N
MW390.56 g/mol
LogP4.46
Rot. Bonds5

About 4-[4-[3-(2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]aniline

4-[4-[3-(2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]aniline (PubChem CID 57023924) has the molecular formula C23H26N4S and a molecular weight of 390.56 g/mol. Its IUPAC name is 4-[4-[3-(2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name4-[4-[3-(2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]aniline
PubChem CID57023924
Molecular FormulaC23H26N4S
Molecular Weight390.56 g/mol
Exact Mass390.19
IUPAC Name4-[4-[3-(2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]aniline
SMILESNc1ccc(N2CCN(CCCN3Sc4cccc5cccc3c45)CC2)cc1
InChIInChI=1S/C23H26N4S/c24-19-8-10-20(11-9-19)26-16-14-25(15-17-26)12-3-13-27-21-6-1-4-18-5-2-7-22(28-27)23(18)21/h1-2,4-11H,3,12-17,24H2
InChIKeyZHTFDUXXLXIVKU-UHFFFAOYSA-N
XLogP4.46
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

3-[3-(4-phenylpiperazin-1-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 57301073
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
4-(4-pentyl-1,4-diazepan-1-yl)aniline
CID 28809134
4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline
CID 106453577
1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
CID 155516282
1-[6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]benzo[cd]indol-2-one
CID 155552799
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-[3-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 57020416
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
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one
CID 57158735
3-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]propan-1-amine
CID 82346723
3-[2-[4-(1,2,3,4-tetrahydroquinolin-3-ylmethyl)piperidin-1-yl]ethyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 56984990

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]aniline?
The IUPAC name of 4-[4-[3-(2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]aniline (CID 57023924) is 4-[4-[3-(2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]aniline.
What is the SMILES notation for 4-[4-[3-(2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]aniline?
The canonical SMILES for 4-[4-[3-(2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]aniline is Nc1ccc(N2CCN(CCCN3Sc4cccc5cccc3c45)CC2)cc1.
What is the InChIKey of 4-[4-[3-(2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]aniline?
The InChIKey is ZHTFDUXXLXIVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4S/c24-19-8-10-20(11-9-19)26-16-14-25(15-17-26)12-3-13-27-21-6-1-4-18-5-2-7-22(28-27)23(18)21/h1-2,4-11H,3,12-17,24H2.
What are the key properties of 4-[4-[3-(2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]aniline?
4-[4-[3-(2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]aniline has a molecular weight of 390.56 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]aniline is sourced from PubChem (CID 57023924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).