[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate

C16H21N3O3S — CID 41113795

IUPAC[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1cc(-c2csc(C)n2)c[nH]1
InChIInChI=1S/C16H21N3O3S/c1-4-5-10(2)18-15(20)8-22-16(21)13-6-12(7-17-13)14-9-23-11(3)19-14/h6-7,9-10,17H,4-5,8H2,1-3H3,(H,18,20)/t10-/m1/s1
InChIKeyIVJGYYJULGWDMH-SNVBAGLBSA-N
MW335.43 g/mol
LogP2.91
Rot. Bonds7

About [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate (PubChem CID 41113795) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate
PubChem CID41113795
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1cc(-c2csc(C)n2)c[nH]1
InChIInChI=1S/C16H21N3O3S/c1-4-5-10(2)18-15(20)8-22-16(21)13-6-12(7-17-13)14-9-23-11(3)19-14/h6-7,9-10,17H,4-5,8H2,1-3H3,(H,18,20)/t10-/m1/s1
InChIKeyIVJGYYJULGWDMH-SNVBAGLBSA-N
XLogP2.91
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic Acid
CID 7131217
(2-Phenyl-1,3-thiazol-4-yl)methyl 1-methylpyrrole-2-carboxylate
CID 2091642
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl pyridine-2-carboxylate
CID 7477474
Methyl 4-(2-amino-4-thiazolyl)-1H-pyrrole-2-carboxylate
CID 16227950
methyl 4-[[(3S)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
CID 97158495
methyl 4-[2-(4-fluoro-3-nitrophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 71137218
4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 71137219
methyl 4-[2-(3-amino-4-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 89305003
methyl 4-[2-[3-[(2-chloroacetyl)amino]-4-fluorophenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 89305004
methyl 4-[2-[4-fluoro-3-[(2-morpholin-4-ylacetyl)amino]phenyl]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 117824962
propan-2-yl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 123166751
Ethyl 3-(2-thienyl)-1H-pyrrole-2-carboxylate
CID 102107097

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate (CID 41113795) is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate is CCC[C@@H](C)NC(=O)COC(=O)c1cc(-c2csc(C)n2)c[nH]1.
What is the InChIKey of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate?
The InChIKey is IVJGYYJULGWDMH-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-4-5-10(2)18-15(20)8-22-16(21)13-6-12(7-17-13)14-9-23-11(3)19-14/h6-7,9-10,17H,4-5,8H2,1-3H3,(H,18,20)/t10-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate?
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 41113795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).