tert-butyl N-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]carbamate

C26H34N4O4S — CID 162366760

IUPACtert-butyl N-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(OCC(O)CN2CCN(c3nsc4ccccc34)CC2)cc1
InChIInChI=1S/C26H34N4O4S/c1-26(2,3)34-25(32)27-16-19-8-10-21(11-9-19)33-18-20(31)17-29-12-14-30(15-13-29)24-22-6-4-5-7-23(22)35-28-24/h4-11,20,31H,12-18H2,1-3H3,(H,27,32)
InChIKeyRYHALTRCZNHNJK-UHFFFAOYSA-N
MW498.65 g/mol
LogP3.88
Rot. Bonds8

About tert-butyl N-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]carbamate

tert-butyl N-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]carbamate (PubChem CID 162366760) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]carbamate
PubChem CID162366760
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Nametert-butyl N-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(OCC(O)CN2CCN(c3nsc4ccccc34)CC2)cc1
InChIInChI=1S/C26H34N4O4S/c1-26(2,3)34-25(32)27-16-19-8-10-21(11-9-19)33-18-20(31)17-29-12-14-30(15-13-29)24-22-6-4-5-7-23(22)35-28-24/h4-11,20,31H,12-18H2,1-3H3,(H,27,32)
InChIKeyRYHALTRCZNHNJK-UHFFFAOYSA-N
XLogP3.88
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]carbamate with MolForge

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Related Compounds

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
tert-butyl N-[4-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butylcarbamoyl]phenyl]carbamate;hydrochloride
CID 45259399
N-benzyl-2-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazin-1-yl]acetamide
CID 24596406
2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenol
CID 29404375
2-methylpropyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]phenyl]carbamate
CID 91570648
1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770611
(1S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol
CID 51595920
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(2,5-dimethoxyphenyl)ethanol
CID 46968065
tert-butyl 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2,3-dihydroindole-1-carboxylate
CID 90988891
1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16807037
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride
CID 2937127

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]carbamate (CID 162366760) is tert-butyl N-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(OCC(O)CN2CCN(c3nsc4ccccc34)CC2)cc1.
What is the InChIKey of tert-butyl N-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]carbamate?
The InChIKey is RYHALTRCZNHNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-26(2,3)34-25(32)27-16-19-8-10-21(11-9-19)33-18-20(31)17-29-12-14-30(15-13-29)24-22-6-4-5-7-23(22)35-28-24/h4-11,20,31H,12-18H2,1-3H3,(H,27,32).
What are the key properties of tert-butyl N-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]carbamate?
tert-butyl N-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]carbamate has a molecular weight of 498.65 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 162366760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).