tert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate

C20H29N5O4S — CID 55523991

IUPACtert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C20H29N5O4S/c1-20(2,3)28-19(27)21-8-4-7-17(26)25-11-9-24(10-12-25)14-16-22-18(23-29-16)15-6-5-13-30-15/h5-6,13H,4,7-12,14H2,1-3H3,(H,21,27)
InChIKeyGOEZQRIUGJXILK-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.75
Rot. Bonds7

About tert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate

tert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate (PubChem CID 55523991) has the molecular formula C20H29N5O4S and a molecular weight of 435.55 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate
PubChem CID55523991
Molecular FormulaC20H29N5O4S
Molecular Weight435.55 g/mol
Exact Mass435.19
IUPAC Nametert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C20H29N5O4S/c1-20(2,3)28-19(27)21-8-4-7-17(26)25-11-9-24(10-12-25)14-16-22-18(23-29-16)15-6-5-13-30-15/h5-6,13H,4,7-12,14H2,1-3H3,(H,21,27)
InChIKeyGOEZQRIUGJXILK-UHFFFAOYSA-N
XLogP2.75
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]benzamide
CID 24590870
3-(3-methylphenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 51323700
3-(2-hydroxyphenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 30126215
2-(4-tert-butylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 26084009
1-(2,5-dimethylphenyl)-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butane-1,4-dione
CID 30126615
3-(furan-2-yl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 30126710
2-(2,6-dimethylphenoxy)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 24609979
(E)-N-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]-3-phenylprop-2-enamide
CID 55528226
4-(1H-indol-3-yl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 16582857
tert-butyl N-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutyl]carbamate
CID 55407681
(2R)-2-amino-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839831
N-[3-oxo-3-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]propyl]thiophene-2-carboxamide
CID 55447156

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate (CID 55523991) is tert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1.
What is the InChIKey of tert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate?
The InChIKey is GOEZQRIUGJXILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4S/c1-20(2,3)28-19(27)21-8-4-7-17(26)25-11-9-24(10-12-25)14-16-22-18(23-29-16)15-6-5-13-30-15/h5-6,13H,4,7-12,14H2,1-3H3,(H,21,27).
What are the key properties of tert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate?
tert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate has a molecular weight of 435.55 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]butyl]carbamate is sourced from PubChem (CID 55523991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).