ethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate

C13H19N5O4S — CID 42437024

IUPACethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Nc2nc(CC(N)=O)cs2)CC1
InChIInChI=1S/C13H19N5O4S/c1-2-22-13(21)18-5-3-17(4-6-18)12(20)16-11-15-9(8-23-11)7-10(14)19/h8H,2-7H2,1H3,(H2,14,19)(H,15,16,20)
InChIKeyGRIYAACAQOPTFZ-UHFFFAOYSA-N
MW341.39 g/mol
LogP0.48
Rot. Bonds4

About ethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate

ethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate (PubChem CID 42437024) has the molecular formula C13H19N5O4S and a molecular weight of 341.39 g/mol. Its IUPAC name is ethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate
PubChem CID42437024
Molecular FormulaC13H19N5O4S
Molecular Weight341.39 g/mol
Exact Mass341.12
IUPAC Nameethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Nc2nc(CC(N)=O)cs2)CC1
InChIInChI=1S/C13H19N5O4S/c1-2-22-13(21)18-5-3-17(4-6-18)12(20)16-11-15-9(8-23-11)7-10(14)19/h8H,2-7H2,1H3,(H2,14,19)(H,15,16,20)
InChIKeyGRIYAACAQOPTFZ-UHFFFAOYSA-N
XLogP0.48
TPSA117.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 42437103
ethyl 4-[[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate
CID 42390638
ethyl N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamate
CID 16883950
ethyl 4-[2-[2-(cyclopentylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
CID 41211680
ethyl 4-(1,3-thiazol-2-ylcarbamoyl)piperazine-1-carboxylate
CID 47148348
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-methylbutanamide
CID 24630482
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)acetamide
CID 51258130
ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
CID 27377984
ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate
CID 39894500
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 4-[[5-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2,6-dimethyl-3-pyridinyl]carbamoyl]piperazine-1-carboxylate
CID 4616185
tert-butyl 4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 46524628

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate (CID 42437024) is ethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Nc2nc(CC(N)=O)cs2)CC1.
What is the InChIKey of ethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is GRIYAACAQOPTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4S/c1-2-22-13(21)18-5-3-17(4-6-18)12(20)16-11-15-9(8-23-11)7-10(14)19/h8H,2-7H2,1H3,(H2,14,19)(H,15,16,20).
What are the key properties of ethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate?
ethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 42437024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).