tert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate

C22H30N4O3S — CID 119040409

IUPACtert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)NCCc2cccs2)C(c2cccnc2)C1
InChIInChI=1S/C22H30N4O3S/c1-22(2,3)29-21(28)26-12-11-25(19(15-26)17-6-4-9-23-14-17)16-20(27)24-10-8-18-7-5-13-30-18/h4-7,9,13-14,19H,8,10-12,15-16H2,1-3H3,(H,24,27)
InChIKeyDSRJIFQOWMWJHD-UHFFFAOYSA-N
MW430.57 g/mol
LogP3.10
Rot. Bonds6

About tert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate

tert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate (PubChem CID 119040409) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is tert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate
PubChem CID119040409
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Nametert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)NCCc2cccs2)C(c2cccnc2)C1
InChIInChI=1S/C22H30N4O3S/c1-22(2,3)29-21(28)26-12-11-25(19(15-26)17-6-4-9-23-14-17)16-20(27)24-10-8-18-7-5-13-30-18/h4-7,9,13-14,19H,8,10-12,15-16H2,1-3H3,(H,24,27)
InChIKeyDSRJIFQOWMWJHD-UHFFFAOYSA-N
XLogP3.10
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate
CID 124841498
(2R)-2,3-dihydroxy-4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 143155588
tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730080
tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111349412
tert-butyl 3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111349411
tert-butyl 4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111350041
tert-butyl (3R)-3-(thiophen-2-ylmethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 95765272
tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 96516606
tert-butyl 6-[2-[(3-pyridin-3-ylazetidine-1-carbonyl)amino]ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162501690
tert-butyl (3R)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-pyridin-4-ylpiperazine-1-carboxylate
CID 100765590
tert-butyl 4-[3-(6-chloro-3-pyridinyl)prop-2-enoyl]-3-pyridin-3-ylpiperazine-1-carboxylate
CID 126810759
2-(2,5-dimethylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 64980594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate (CID 119040409) is tert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(=O)NCCc2cccs2)C(c2cccnc2)C1.
What is the InChIKey of tert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate?
The InChIKey is DSRJIFQOWMWJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-22(2,3)29-21(28)26-12-11-25(19(15-26)17-6-4-9-23-14-17)16-20(27)24-10-8-18-7-5-13-30-18/h4-7,9,13-14,19H,8,10-12,15-16H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate?
tert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate has a molecular weight of 430.57 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate is sourced from PubChem (CID 119040409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).