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

C23H25N3S — CID 57301073

IUPAC3-[3-(4-phenylpiperazin-1-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESc1ccc(N2CCN(CCCN3Sc4cccc5cccc3c45)CC2)cc1
InChIInChI=1S/C23H25N3S/c1-2-9-20(10-3-1)25-17-15-24(16-18-25)13-6-14-26-21-11-4-7-19-8-5-12-22(27-26)23(19)21/h1-5,7-12H,6,13-18H2
InChIKeyGRMATVRLJKJJGO-UHFFFAOYSA-N
MW375.54 g/mol
LogP4.88
Rot. Bonds5

About 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

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 (PubChem CID 57301073) has the molecular formula C23H25N3S and a molecular weight of 375.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[3-(4-phenylpiperazin-1-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID57301073
Molecular FormulaC23H25N3S
Molecular Weight375.54 g/mol
Exact Mass375.18
IUPAC Name3-[3-(4-phenylpiperazin-1-yl)propyl]-2-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESc1ccc(N2CCN(CCCN3Sc4cccc5cccc3c45)CC2)cc1
InChIInChI=1S/C23H25N3S/c1-2-9-20(10-3-1)25-17-15-24(16-18-25)13-6-14-26-21-11-4-7-19-8-5-12-22(27-26)23(19)21/h1-5,7-12H,6,13-18H2
InChIKeyGRMATVRLJKJJGO-UHFFFAOYSA-N
XLogP4.88
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-chloro-10-[3-(4-phenylpiperazin-1-yl)propyl]phenothiazine
CID 135251831
4-[2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine
CID 91828439
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-(1,2,3,4-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
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
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
10-[4-(4-phenylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 135251829
1-[6-[4-(4-methoxyphenyl)piperazin-1-yl]hexyl]benzo[cd]indol-2-one
CID 155516282
1-[3-(4-phenylpiperazin-1-yl)propyl]-2H-tetrazole-5-thione
CID 12802958
3-(4-phenylpiperazin-1-yl)propyl sulfite
CID 174503214

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N2CCN(CCCN3Sc4cccc5cccc3c45)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is GRMATVRLJKJJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3S/c1-2-9-20(10-3-1)25-17-15-24(16-18-25)13-6-14-26-21-11-4-7-19-8-5-12-22(27-26)23(19)21/h1-5,7-12H,6,13-18H2.
What are the key properties of 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?
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 has a molecular weight of 375.54 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57301073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).