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

C13H22N4O2S — CID 103380113

IUPACmethyl 3-amino-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NCC(C)CN1CCCC1
InChIInChI=1S/C13H22N4O2S/c1-9(8-17-5-3-4-6-17)7-15-12-10(13(18)19-2)11(14)16-20-12/h9,15H,3-8H2,1-2H3,(H2,14,16)
InChIKeyOMIGWGMPTZEGCH-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.66
Rot. Bonds6

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

methyl 3-amino-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carboxylate (PubChem CID 103380113) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 3-amino-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carboxylate
PubChem CID103380113
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Namemethyl 3-amino-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NCC(C)CN1CCCC1
InChIInChI=1S/C13H22N4O2S/c1-9(8-17-5-3-4-6-17)7-15-12-10(13(18)19-2)11(14)16-20-12/h9,15H,3-8H2,1-2H3,(H2,14,16)
InChIKeyOMIGWGMPTZEGCH-UHFFFAOYSA-N
XLogP1.66
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-5-(2-pyrrolidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate
CID 103383598
methyl 3-amino-5-(2-piperidin-1-ylpropylamino)-1,2-thiazole-4-carboxylate
CID 103378236
ethyl 3-methyl-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carboxylate
CID 79371431
methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate
CID 103383670
methyl 3-amino-5-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]-1,2-thiazole-4-carboxylate
CID 103383916
methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate
CID 103382480
ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate
CID 103378467
methyl 3-amino-5-(2-morpholin-4-ylethylamino)-1,2-thiazole-4-carboxylate
CID 103382611
methyl 3-amino-5-[(1-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carboxylate
CID 103378868
methyl 3-amino-5-[(1-ethylpiperidin-3-yl)amino]-1,2-thiazole-4-carboxylate
CID 103378414
methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate
CID 103382712
3-amino-5-(2-methylbutylamino)-1,2-thiazole-4-carboxamide
CID 103380049

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carboxylate (CID 103380113) is methyl 3-amino-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carboxylate is COC(=O)c1c(N)nsc1NCC(C)CN1CCCC1.
What is the InChIKey of methyl 3-amino-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carboxylate?
The InChIKey is OMIGWGMPTZEGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-9(8-17-5-3-4-6-17)7-15-12-10(13(18)19-2)11(14)16-20-12/h9,15H,3-8H2,1-2H3,(H2,14,16).
What are the key properties of methyl 3-amino-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carboxylate?
methyl 3-amino-5-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 1.66, 6 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-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103380113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).