tert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate

C26H32N4O2S — CID 90988891

IUPACtert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIInChI=1S/C26H32N4O2S/c1-26(2,3)32-25(31)30-13-11-20-18-19(8-9-22(20)30)10-12-28-14-16-29(17-15-28)24-21-6-4-5-7-23(21)33-27-24/h4-9,18H,10-17H2,1-3H3
InChIKeyNFBPWIWLLNUPRY-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.96
Rot. Bonds4

About tert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 90988891) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is tert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate
PubChem CID90988891
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Nametert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIInChI=1S/C26H32N4O2S/c1-26(2,3)32-25(31)30-13-11-20-18-19(8-9-22(20)30)10-12-28-14-16-29(17-15-28)24-21-6-4-5-7-23(21)33-27-24/h4-9,18H,10-17H2,1-3H3
InChIKeyNFBPWIWLLNUPRY-UHFFFAOYSA-N
XLogP4.96
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

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
N-[(2S)-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydro-1H-inden-2-yl]propanamide
CID 11270474
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride
CID 21196262
1-[5-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-2,3-dihydroindol-1-yl]ethanone
CID 11719456
tert-butyl 5-(aminomethyl)-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 178200769
5'-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1',2,2-trimethylspiro[cyclopropane-1,3'-indole]-2'-one
CID 10072265
3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole
CID 151854642
2-methylpropyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]carbamate
CID 91570648
6-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one
CID 10809803
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 46968893
tert-butyl 5-[2-oxo-2-(phenylmethoxyamino)ethyl]-2,3-dihydroindole-1-carboxylate
CID 89464407
tert-butyl N-[6-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]carbamate
CID 10506005

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate (CID 90988891) is tert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21.
What is the InChIKey of tert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is NFBPWIWLLNUPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-26(2,3)32-25(31)30-13-11-20-18-19(8-9-22(20)30)10-12-28-14-16-29(17-15-28)24-21-6-4-5-7-23(21)33-27-24/h4-9,18H,10-17H2,1-3H3.
What are the key properties of tert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 464.64 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 90988891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).