3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one

C23H28F3N5OS — CID 160997657

IUPAC3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one
SMILESCCCC(CC(=O)c1nnc(N2CCN(C)C(C(F)(F)F)C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H28F3N5OS/c1-3-6-15(11-16-13-27-18-8-5-4-7-17(16)18)12-19(32)21-28-29-22(33-21)31-10-9-30(2)20(14-31)23(24,25)26/h4-5,7-8,13,15,20,27H,3,6,9-12,14H2,1-2H3
InChIKeyUXCGQBPPHHKTCP-UHFFFAOYSA-N
MW479.57 g/mol
LogP4.93
Rot. Bonds8

About 3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one

3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one (PubChem CID 160997657) has the molecular formula C23H28F3N5OS and a molecular weight of 479.57 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one
PubChem CID160997657
Molecular FormulaC23H28F3N5OS
Molecular Weight479.57 g/mol
Exact Mass479.20
IUPAC Name3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one
SMILESCCCC(CC(=O)c1nnc(N2CCN(C)C(C(F)(F)F)C2)s1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H28F3N5OS/c1-3-6-15(11-16-13-27-18-8-5-4-7-17(16)18)12-19(32)21-28-29-22(33-21)31-10-9-30(2)20(14-31)23(24,25)26/h4-5,7-8,13,15,20,27H,3,6,9-12,14H2,1-2H3
InChIKeyUXCGQBPPHHKTCP-UHFFFAOYSA-N
XLogP4.93
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one 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

3-(1H-indol-3-ylmethyl)-1-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one
CID 158319378
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
CID 158616966
1-[2-[3-(difluoromethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 157331654
5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 126536774
1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
CID 157050170
N-[1-(1H-indol-3-yl)hexan-2-yl]-5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazole-2-carboxamide
CID 118286090
3-(1H-indol-3-ylmethyl)-1-[5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]hexan-1-one
CID 158667669
7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 157156162
5-(3,4-dimethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)-5-methylhexan-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 126536833
3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
CID 146860326
3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one
CID 158616968
1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 149114145

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one (CID 160997657) is 3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one is CCCC(CC(=O)c1nnc(N2CCN(C)C(C(F)(F)F)C2)s1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one?
The InChIKey is UXCGQBPPHHKTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5OS/c1-3-6-15(11-16-13-27-18-8-5-4-7-17(16)18)12-19(32)21-28-29-22(33-21)31-10-9-30(2)20(14-31)23(24,25)26/h4-5,7-8,13,15,20,27H,3,6,9-12,14H2,1-2H3.
What are the key properties of 3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one?
3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one has a molecular weight of 479.57 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one is sourced from PubChem (CID 160997657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).