(4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone

C26H28N6OS — CID 27372576

IUPAC(4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ncnc3c2sc2ncccc23)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H28N6OS/c33-26(32-15-13-30(14-16-32)17-19-5-2-1-3-6-19)20-8-11-31(12-9-20)24-23-22(28-18-29-24)21-7-4-10-27-25(21)34-23/h1-7,10,18,20H,8-9,11-17H2
InChIKeyKFBIVINNHAPDTC-UHFFFAOYSA-N
MW472.62 g/mol
LogP3.80
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone

(4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone (PubChem CID 27372576) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone
PubChem CID27372576
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC Name(4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2ncnc3c2sc2ncccc23)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H28N6OS/c33-26(32-15-13-30(14-16-32)17-19-5-2-1-3-6-19)20-8-11-31(12-9-20)24-23-22(28-18-29-24)21-7-4-10-27-25(21)34-23/h1-7,10,18,20H,8-9,11-17H2
InChIKeyKFBIVINNHAPDTC-UHFFFAOYSA-N
XLogP3.80
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-pyridin-2-ylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone
CID 27372240
N-(4-phenylbutan-2-yl)-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide
CID 46298924
1-[4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazin-1-yl]ethanone
CID 110433839
N-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide
CID 27372557
(4-benzylpiperazin-1-yl)-[1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 20929323
6-(4-ethylpiperazin-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 110433838
N-[(3,4-dimethoxyphenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide
CID 45498313
(4-benzylpiperidin-1-yl)-[1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 20889867
[1-(6-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286404
(4-benzylpiperazin-1-yl)-[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 20883791
(4-benzylpiperazin-1-yl)-[1-(pyridin-2-ylmethyl)piperidin-3-yl]methanone
CID 4551047
(4-benzyl-1,4-diazepan-1-yl)-cyclopentylmethanone
CID 23939190

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone (CID 27372576) is (4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2ncnc3c2sc2ncccc23)CC1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone?
The InChIKey is KFBIVINNHAPDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS/c33-26(32-15-13-30(14-16-32)17-19-5-2-1-3-6-19)20-8-11-31(12-9-20)24-23-22(28-18-29-24)21-7-4-10-27-25(21)34-23/h1-7,10,18,20H,8-9,11-17H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone has a molecular weight of 472.62 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 27372576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).