tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate

C21H29N5O4 — CID 56524382

IUPACtert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C21H29N5O4/c1-21(2,3)30-20(28)26-11-9-15(10-12-26)19(27)22-13-17-23-18(25-24-17)14-5-7-16(29-4)8-6-14/h5-8,15H,9-13H2,1-4H3,(H,22,27)(H,23,24,25)
InChIKeyXBWZFSLUAPOXOL-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.74
Rot. Bonds5

About tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 56524382) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate
PubChem CID56524382
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Nametert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C21H29N5O4/c1-21(2,3)30-20(28)26-11-9-15(10-12-26)19(27)22-13-17-23-18(25-24-17)14-5-7-16(29-4)8-6-14/h5-8,15H,9-13H2,1-4H3,(H,22,27)(H,23,24,25)
InChIKeyXBWZFSLUAPOXOL-UHFFFAOYSA-N
XLogP2.74
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-(5-chloro-2-pyridinyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine-4-carboxamide
CID 56523582
methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254870
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119776095
tert-butyl 4-[2-(4-methoxyphenoxy)ethylcarbamoyl]piperidine-1-carboxylate
CID 51232746
tert-butyl 3-[[N-ethyl-N'-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465376
3-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119776062
1-(4-ethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 56524766
tert-butyl N-[3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]phenyl]carbamate
CID 56524351
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
(2S)-2-amino-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 119776074
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
methyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 90651139

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate (CID 56524382) is tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate is COc1ccc(-c2n[nH]c(CNC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1.
What is the InChIKey of tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is XBWZFSLUAPOXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-21(2,3)30-20(28)26-11-9-15(10-12-26)19(27)22-13-17-23-18(25-24-17)14-5-7-16(29-4)8-6-14/h5-8,15H,9-13H2,1-4H3,(H,22,27)(H,23,24,25).
What are the key properties of tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 56524382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).