methyl 2-[(pyrrolidine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylate

C11H15N3O3S — CID 110461420

IUPACmethyl 2-[(pyrrolidine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CNC(=O)C2CCCN2)n1
InChIInChI=1S/C11H15N3O3S/c1-17-11(16)8-6-18-9(14-8)5-13-10(15)7-3-2-4-12-7/h6-7,12H,2-5H2,1H3,(H,13,15)
InChIKeyXTJAFPVHRNIOJD-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.30
Rot. Bonds4

About methyl 2-[(pyrrolidine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylate

methyl 2-[(pyrrolidine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 110461420) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is methyl 2-[(pyrrolidine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(pyrrolidine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylate
PubChem CID110461420
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Namemethyl 2-[(pyrrolidine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CNC(=O)C2CCCN2)n1
InChIInChI=1S/C11H15N3O3S/c1-17-11(16)8-6-18-9(14-8)5-13-10(15)7-3-2-4-12-7/h6-7,12H,2-5H2,1H3,(H,13,15)
InChIKeyXTJAFPVHRNIOJD-UHFFFAOYSA-N
XLogP0.30
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119897337
(2S)-N-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 122081747
(2R)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-2-carboxamide;dihydrochloride
CID 119839231
(2S)-N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 119900133
2-[2-(piperidine-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374029
N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxamide
CID 61285801
methyl 2-[[(2-methoxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 110460512
(2R)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]pyrrolidine-2-carboxamide
CID 103814867
4-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 104901151
methyl 2-[(diethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylate
CID 110481709
N-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 82128917
methyl 2-[[(2-amino-3-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 110481468

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(pyrrolidine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[(pyrrolidine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylate (CID 110461420) is methyl 2-[(pyrrolidine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(pyrrolidine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[(pyrrolidine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(CNC(=O)C2CCCN2)n1.
What is the InChIKey of methyl 2-[(pyrrolidine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XTJAFPVHRNIOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-17-11(16)8-6-18-9(14-8)5-13-10(15)7-3-2-4-12-7/h6-7,12H,2-5H2,1H3,(H,13,15).
What are the key properties of methyl 2-[(pyrrolidine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[(pyrrolidine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 269.33 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(pyrrolidine-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 110461420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).