methyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate

C12H20N4O2S — CID 103383598

IUPACmethyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NCC(C)N1CCCC1
InChIInChI=1S/C12H20N4O2S/c1-8(16-5-3-4-6-16)7-14-11-9(12(17)18-2)10(13)15-19-11/h8,14H,3-7H2,1-2H3,(H2,13,15)
InChIKeyDQEJWPJFVDYCDB-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.41
Rot. Bonds5

About methyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate

methyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate (PubChem CID 103383598) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate
PubChem CID103383598
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Namemethyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NCC(C)N1CCCC1
InChIInChI=1S/C12H20N4O2S/c1-8(16-5-3-4-6-16)7-14-11-9(12(17)18-2)10(13)15-19-11/h8,14H,3-7H2,1-2H3,(H2,13,15)
InChIKeyDQEJWPJFVDYCDB-UHFFFAOYSA-N
XLogP1.41
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.41
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-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate (CID 103383598) is methyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate is COC(=O)c1c(N)nsc1NCC(C)N1CCCC1.
What is the InChIKey of methyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is DQEJWPJFVDYCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-8(16-5-3-4-6-16)7-14-11-9(12(17)18-2)10(13)15-19-11/h8,14H,3-7H2,1-2H3,(H2,13,15).
What are the key properties of methyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate?
methyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103383598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).