tert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate

C18H22N6O3 — CID 134255245

IUPACtert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3oc(-c4nn[nH]n4)cc3c2)CC1
InChIInChI=1S/C18H22N6O3/c1-18(2,3)27-17(25)24-8-6-23(7-9-24)13-4-5-14-12(10-13)11-15(26-14)16-19-21-22-20-16/h4-5,10-11H,6-9H2,1-3H3,(H,19,20,21,22)
InChIKeyPYSZFNGPNDZESE-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.67
Rot. Bonds2

About tert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate (PubChem CID 134255245) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is tert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate
PubChem CID134255245
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Nametert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3oc(-c4nn[nH]n4)cc3c2)CC1
InChIInChI=1S/C18H22N6O3/c1-18(2,3)27-17(25)24-8-6-23(7-9-24)13-4-5-14-12(10-13)11-15(26-14)16-19-21-22-20-16/h4-5,10-11H,6-9H2,1-3H3,(H,19,20,21,22)
InChIKeyPYSZFNGPNDZESE-UHFFFAOYSA-N
XLogP2.67
TPSA100.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(2-carbamoyl-1-benzofuran-5-yl)piperazine-1-carboxylate
CID 11244883
tert-butyl 4-(2-methyl-1,3-benzoxazol-6-yl)piperazine-1-carboxylate
CID 20785686
tert-butyl 4-(1-methylindazol-6-yl)piperazine-1-carboxylate;ethane
CID 142622902
tert-butyl 4-[4-[6-(chloromethyl)-2-oxochromene-3-carbonyl]oxyphenyl]piperazine-1-carboxylate
CID 170567446
1-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indole-2-carboxylic acid
CID 83972205
tert-butyl 4-[4-(2H-tetrazol-5-yl)phenoxy]piperidine-1-carboxylate
CID 23019436
tert-butyl 3-(1-benzofuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 136559867
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide
CID 159071042
tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate
CID 10735270
tert-butyl 4-(2H-tetrazol-5-ylmethyl)piperazine-1-carboxylate
CID 67972343

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate (CID 134255245) is tert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3oc(-c4nn[nH]n4)cc3c2)CC1.
What is the InChIKey of tert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate?
The InChIKey is PYSZFNGPNDZESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-18(2,3)27-17(25)24-8-6-23(7-9-24)13-4-5-14-12(10-13)11-15(26-14)16-19-21-22-20-16/h4-5,10-11H,6-9H2,1-3H3,(H,19,20,21,22).
What are the key properties of tert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2H-tetrazol-5-yl)-1-benzofuran-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134255245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).