tert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate

C25H29N5O3 — CID 67089983

IUPACtert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NN1CCN(C(=O)c2ccc(/C=C/c3n[nH]c4ccccc34)cc2)CC1
InChIInChI=1S/C25H29N5O3/c1-25(2,3)33-24(32)28-30-16-14-29(15-17-30)23(31)19-11-8-18(9-12-19)10-13-22-20-6-4-5-7-21(20)26-27-22/h4-13H,14-17H2,1-3H3,(H,26,27)(H,28,32)/b13-10+
InChIKeyKTZCJFZLYRAQDT-JLHYYAGUSA-N
MW447.54 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate

tert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate (PubChem CID 67089983) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate
PubChem CID67089983
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Nametert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NN1CCN(C(=O)c2ccc(/C=C/c3n[nH]c4ccccc34)cc2)CC1
InChIInChI=1S/C25H29N5O3/c1-25(2,3)33-24(32)28-30-16-14-29(15-17-30)23(31)19-11-8-18(9-12-19)10-13-22-20-6-4-5-7-21(20)26-27-22/h4-13H,14-17H2,1-3H3,(H,26,27)(H,28,32)/b13-10+
InChIKeyKTZCJFZLYRAQDT-JLHYYAGUSA-N
XLogP3.93
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-1,4-diazepane-1-carboxylate
CID 67090112
[4-[2-(1H-indazol-3-yl)ethenyl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 67089837
2-hydroxy-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]ethanone
CID 67089995
[4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 67089867
3-amino-1-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]propan-1-one
CID 67090021
1-[4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 67090706
1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]-N-methylpiperidine-4-carboxamide
CID 67089780
2-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 67090329
3-hydroxy-1-[(2S)-4-[4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
CID 67089750
4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoic acid
CID 11437002
3-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperidin-4-yl]-1,1-dimethylurea
CID 67090064
tert-butyl 4-[2-chloro-4-[2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazine-1-carboxylate
CID 67090039

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate (CID 67089983) is tert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate is CC(C)(C)OC(=O)NN1CCN(C(=O)c2ccc(/C=C/c3n[nH]c4ccccc34)cc2)CC1.
What is the InChIKey of tert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate?
The InChIKey is KTZCJFZLYRAQDT-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-25(2,3)33-24(32)28-30-16-14-29(15-17-30)23(31)19-11-8-18(9-12-19)10-13-22-20-6-4-5-7-21(20)26-27-22/h4-13H,14-17H2,1-3H3,(H,26,27)(H,28,32)/b13-10+.
What are the key properties of tert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate?
tert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate has a molecular weight of 447.54 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]benzoyl]piperazin-1-yl]carbamate is sourced from PubChem (CID 67089983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).