methyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate

C12H18N4O3S — CID 103383916

IUPACmethyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NC(C)C(=O)N1CCCC1
InChIInChI=1S/C12H18N4O3S/c1-7(11(17)16-5-3-4-6-16)14-10-8(12(18)19-2)9(13)15-20-10/h7,14H,3-6H2,1-2H3,(H2,13,15)
InChIKeyRBPPMADBUCEMEW-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.93
Rot. Bonds4

About methyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate

methyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate (PubChem CID 103383916) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is methyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate
PubChem CID103383916
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Namemethyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NC(C)C(=O)N1CCCC1
InChIInChI=1S/C12H18N4O3S/c1-7(11(17)16-5-3-4-6-16)14-10-8(12(18)19-2)9(13)15-20-10/h7,14H,3-6H2,1-2H3,(H2,13,15)
InChIKeyRBPPMADBUCEMEW-UHFFFAOYSA-N
XLogP0.93
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate (CID 103383916) is methyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate is COC(=O)c1c(N)nsc1NC(C)C(=O)N1CCCC1.
What is the InChIKey of methyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate?
The InChIKey is RBPPMADBUCEMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-7(11(17)16-5-3-4-6-16)14-10-8(12(18)19-2)9(13)15-20-10/h7,14H,3-6H2,1-2H3,(H2,13,15).
What are the key properties of methyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate?
methyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate has a molecular weight of 298.37 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103383916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).