[9-[4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate

C32H33F3N4O3S — CID 70139825

IUPAC[9-[4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESCOc1cccc2sc(N3CCN(CCCCC4(OC(=O)NCC(F)(F)F)c5ccccc5-c5ccccc54)CC3)nc12
InChIInChI=1S/C32H33F3N4O3S/c1-41-26-13-8-14-27-28(26)37-29(43-27)39-19-17-38(18-20-39)16-7-6-15-31(42-30(40)36-21-32(33,34)35)24-11-4-2-9-22(24)23-10-3-5-12-25(23)31/h2-5,8-14H,6-7,15-21H2,1H3,(H,36,40)
InChIKeyIOXGJVOXKREKQD-UHFFFAOYSA-N
MW610.70 g/mol
LogP6.81
Rot. Bonds9

About [9-[4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate

[9-[4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 70139825) has the molecular formula C32H33F3N4O3S and a molecular weight of 610.70 g/mol. Its IUPAC name is [9-[4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[9-[4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
PubChem CID70139825
Molecular FormulaC32H33F3N4O3S
Molecular Weight610.70 g/mol
Exact Mass610.22
IUPAC Name[9-[4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
SMILESCOc1cccc2sc(N3CCN(CCCCC4(OC(=O)NCC(F)(F)F)c5ccccc5-c5ccccc54)CC3)nc12
InChIInChI=1S/C32H33F3N4O3S/c1-41-26-13-8-14-27-28(26)37-29(43-27)39-19-17-38(18-20-39)16-7-6-15-31(42-30(40)36-21-32(33,34)35)24-11-4-2-9-22(24)23-10-3-5-12-25(23)31/h2-5,8-14H,6-7,15-21H2,1H3,(H,36,40)
InChIKeyIOXGJVOXKREKQD-UHFFFAOYSA-N
XLogP6.81
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.70
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [9-[4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate 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

[9-[4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
CID 91326706
[9-[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
CID 70140268
[9-[4-[4-(8-hydroxyquinolin-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
CID 70141174
[9-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
CID 70139957
[9-(4-piperazin-1-ylbutyl)fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
CID 70142272
[9-[4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
CID 70140970
9-[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22636367
N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-methylbenzamide
CID 44896729
3-methoxy-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]naphthalene-2-carboxamide
CID 44896763
2-(4-ethylpiperazin-1-yl)-4-methoxy-1,3-benzothiazole
CID 16849815
[9-[4-(4-quinazolin-2-ylpiperazin-1-yl)butyl]xanthen-9-yl] N-(2,2,2-trifluoroethyl)carbamate
CID 70144189
5-bromo-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 44896689

Frequently Asked Questions

What is the IUPAC name of [9-[4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [9-[4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate (CID 70139825) is [9-[4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [9-[4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [9-[4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate is COc1cccc2sc(N3CCN(CCCCC4(OC(=O)NCC(F)(F)F)c5ccccc5-c5ccccc54)CC3)nc12.
What is the InChIKey of [9-[4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is IOXGJVOXKREKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O3S/c1-41-26-13-8-14-27-28(26)37-29(43-27)39-19-17-38(18-20-39)16-7-6-15-31(42-30(40)36-21-32(33,34)35)24-11-4-2-9-22(24)23-10-3-5-12-25(23)31/h2-5,8-14H,6-7,15-21H2,1H3,(H,36,40).
What are the key properties of [9-[4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate?
[9-[4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 610.70 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 70139825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).