ethyl 3-amino-5-[(4-ethylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate

C13H22N4O3S — CID 103384498

IUPACethyl 3-amino-5-[(4-ethylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NCC1CN(CC)CCO1
InChIInChI=1S/C13H22N4O3S/c1-3-17-5-6-20-9(8-17)7-15-12-10(11(14)16-21-12)13(18)19-4-2/h9,15H,3-8H2,1-2H3,(H2,14,16)
InChIKeyNOQVIUDEPVIBSM-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.03
Rot. Bonds6

About ethyl 3-amino-5-[(4-ethylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate

ethyl 3-amino-5-[(4-ethylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate (PubChem CID 103384498) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is ethyl 3-amino-5-[(4-ethylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[(4-ethylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate
PubChem CID103384498
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Nameethyl 3-amino-5-[(4-ethylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NCC1CN(CC)CCO1
InChIInChI=1S/C13H22N4O3S/c1-3-17-5-6-20-9(8-17)7-15-12-10(11(14)16-21-12)13(18)19-4-2/h9,15H,3-8H2,1-2H3,(H2,14,16)
InChIKeyNOQVIUDEPVIBSM-UHFFFAOYSA-N
XLogP1.03
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 103383011
ethyl 3-amino-5-[(1-ethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 103379244
ethyl 3-methyl-5-[(4-methylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 79363751
ethyl 3-amino-5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 103383041
ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate
CID 103378467
3-amino-5-[(1-ethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxamide
CID 103379243
methyl 3-amino-5-[(1-ethylpiperidin-3-yl)amino]-1,2-thiazole-4-carboxylate
CID 103378414
ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate
CID 103384598
ethyl 3-amino-5-[(1,4-dimethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 107165741
ethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate
CID 106259004
methyl 3-amino-5-(2-morpholin-4-ylethylamino)-1,2-thiazole-4-carboxylate
CID 103382611
methyl 3-amino-4-[(4-ethylmorpholin-2-yl)methylamino]benzoate
CID 114401093

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[(4-ethylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-[(4-ethylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate (CID 103384498) is ethyl 3-amino-5-[(4-ethylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[(4-ethylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[(4-ethylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N)nsc1NCC1CN(CC)CCO1.
What is the InChIKey of ethyl 3-amino-5-[(4-ethylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is NOQVIUDEPVIBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-3-17-5-6-20-9(8-17)7-15-12-10(11(14)16-21-12)13(18)19-4-2/h9,15H,3-8H2,1-2H3,(H2,14,16).
What are the key properties of ethyl 3-amino-5-[(4-ethylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate?
ethyl 3-amino-5-[(4-ethylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[(4-ethylmorpholin-2-yl)methylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103384498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).