methyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate

C13H17N3O2S — CID 79416470

IUPACmethyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(C)c2nc(C)cs2)[nH]1
InChIInChI=1S/C13H17N3O2S/c1-8-7-19-12(15-8)9(2)14-6-10-4-5-11(16-10)13(17)18-3/h4-5,7,9,14,16H,6H2,1-3H3
InChIKeyXUJZFDSKKVAIKX-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.42
Rot. Bonds5

About methyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate

methyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79416470) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is methyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
PubChem CID79416470
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Namemethyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(C)c2nc(C)cs2)[nH]1
InChIInChI=1S/C13H17N3O2S/c1-8-7-19-12(15-8)9(2)14-6-10-4-5-11(16-10)13(17)18-3/h4-5,7,9,14,16H,6H2,1-3H3
InChIKeyXUJZFDSKKVAIKX-UHFFFAOYSA-N
XLogP2.42
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79406170
methyl 5-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415956
methyl 5-[[1-(5-methylfuran-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79416448
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 63091931
methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 81352838
methyl 5-[[1-(2-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79413142
1-(4-methyl-1,3-thiazol-2-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 63095222
2-[4-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenoxy]acetamide
CID 63091960
methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 79416366
2-methoxy-5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 63090176
methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415293

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate (CID 79416470) is methyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNC(C)c2nc(C)cs2)[nH]1.
What is the InChIKey of methyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is XUJZFDSKKVAIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8-7-19-12(15-8)9(2)14-6-10-4-5-11(16-10)13(17)18-3/h4-5,7,9,14,16H,6H2,1-3H3.
What are the key properties of methyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 279.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79416470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).