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

C13H22N4O2S — CID 103381836

IUPACethyl 3-amino-5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1N(C)CC1CCN(C)C1
InChIInChI=1S/C13H22N4O2S/c1-4-19-13(18)10-11(14)15-20-12(10)17(3)8-9-5-6-16(2)7-9/h9H,4-8H2,1-3H3,(H2,14,15)
InChIKeyBOQIDQRFYQTQSX-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.29
Rot. Bonds5

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

ethyl 3-amino-5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,2-thiazole-4-carboxylate (PubChem CID 103381836) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is ethyl 3-amino-5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,2-thiazole-4-carboxylate
PubChem CID103381836
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Nameethyl 3-amino-5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1N(C)CC1CCN(C)C1
InChIInChI=1S/C13H22N4O2S/c1-4-19-13(18)10-11(14)15-20-12(10)17(3)8-9-5-6-16(2)7-9/h9H,4-8H2,1-3H3,(H2,14,15)
InChIKeyBOQIDQRFYQTQSX-UHFFFAOYSA-N
XLogP1.29
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-amino-5-[cyclohexylmethyl(methyl)amino]-1,2-thiazole-4-carboxylate
CID 103380786
methyl 3-amino-5-[cyclopropylmethyl(methyl)amino]-1,2-thiazole-4-carboxylate
CID 103379639
ethyl 3-amino-5-[methyl(oxan-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate
CID 103379749
ethyl 3-amino-5-[cyclopropylmethyl(propan-2-yl)amino]-1,2-thiazole-4-carboxylate
CID 103380752
ethyl 3-amino-5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1,2-thiazole-4-carboxylate
CID 103380609
ethyl 3-amino-5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-1,2-thiazole-4-carboxylate
CID 103384742
methyl 3-amino-5-[methyl(oxan-4-ylmethyl)amino]-1,2-thiazole-4-carboxylate
CID 103381952
ethyl 3-amino-5-[3-(diethylamino)pyrrolidin-1-yl]-1,2-thiazole-4-carboxylate
CID 103381790
3-amino-5-[cyclopentylmethyl(methyl)amino]-N-propan-2-yl-1,2-thiazole-4-carboxamide
CID 103381902
ethyl 3-amino-5-[methyl(pyridin-2-ylmethyl)amino]-1,2-thiazole-4-carboxylate
CID 103379481
3-amino-5-[cyclohexylmethyl(methyl)amino]-N-methyl-1,2-thiazole-4-carboxamide
CID 103380792
ethyl 3-amino-5-[(1-ethylpiperidin-4-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 103379244

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,2-thiazole-4-carboxylate (CID 103381836) is ethyl 3-amino-5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N)nsc1N(C)CC1CCN(C)C1.
What is the InChIKey of ethyl 3-amino-5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,2-thiazole-4-carboxylate?
The InChIKey is BOQIDQRFYQTQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-4-19-13(18)10-11(14)15-20-12(10)17(3)8-9-5-6-16(2)7-9/h9H,4-8H2,1-3H3,(H2,14,15).
What are the key properties of ethyl 3-amino-5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,2-thiazole-4-carboxylate?
ethyl 3-amino-5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,2-thiazole-4-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103381836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).