3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole

C24H30N4O3S — CID 151854642

IUPAC3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole
SMILESCON1CC(OC)(OC)c2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIInChI=1S/C24H30N4O3S/c1-29-24(30-2)17-28(31-3)21-9-8-18(16-20(21)24)10-11-26-12-14-27(15-13-26)23-19-6-4-5-7-22(19)32-25-23/h4-9,16H,10-15,17H2,1-3H3
InChIKeySJKPXLALEPOILN-UHFFFAOYSA-N
MW454.60 g/mol
LogP3.49
Rot. Bonds7

About 3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole

3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole (PubChem CID 151854642) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is 3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole
PubChem CID151854642
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole
SMILESCON1CC(OC)(OC)c2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIInChI=1S/C24H30N4O3S/c1-29-24(30-2)17-28(31-3)21-9-8-18(16-20(21)24)10-11-26-12-14-27(15-13-26)23-19-6-4-5-7-22(19)32-25-23/h4-9,16H,10-15,17H2,1-3H3
InChIKeySJKPXLALEPOILN-UHFFFAOYSA-N
XLogP3.49
TPSA50.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one
CID 10072265
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride
CID 21196262
1-[7-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 11495771
tert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate
CID 90988891
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one
CID 10809803
N-[(2S)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydro-1H-inden-2-yl]propanamide
CID 11270474
2-methylpropyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]carbamate
CID 91570648
3-[4-[3-(4-methyl-1,2,3,4-tetrahydroquinolin-6-yl)propyl]piperazin-1-yl]-1,2-benzothiazole
CID 141087229
3-[4-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-1,2-benzothiazole
CID 167880576
3-piperazin-4-ium-1-yl-1,2-benzothiazole
CID 7020932
[5-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1H-indol-7-yl] hypofluorite
CID 139649208

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole (CID 151854642) is 3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole is CON1CC(OC)(OC)c2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21.
What is the InChIKey of 3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole?
The InChIKey is SJKPXLALEPOILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-29-24(30-2)17-28(31-3)21-9-8-18(16-20(21)24)10-11-26-12-14-27(15-13-26)23-19-6-4-5-7-22(19)32-25-23/h4-9,16H,10-15,17H2,1-3H3.
What are the key properties of 3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole?
3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole has a molecular weight of 454.60 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 151854642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).