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

C15H17N3O4S — CID 30710746

IUPACmethyl 4-[2-(oxane-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)C3CCOCC3)n2)c[nH]1
InChIInChI=1S/C15H17N3O4S/c1-21-14(20)11-6-10(7-16-11)12-8-23-15(17-12)18-13(19)9-2-4-22-5-3-9/h6-9,16H,2-5H2,1H3,(H,17,18,19)
InChIKeyHIWGAAPNMPQBKX-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.29
Rot. Bonds4

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

methyl 4-[2-(oxane-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 30710746) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is methyl 4-[2-(oxane-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(oxane-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID30710746
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Namemethyl 4-[2-(oxane-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(NC(=O)C3CCOCC3)n2)c[nH]1
InChIInChI=1S/C15H17N3O4S/c1-21-14(20)11-6-10(7-16-11)12-8-23-15(17-12)18-13(19)9-2-4-22-5-3-9/h6-9,16H,2-5H2,1H3,(H,17,18,19)
InChIKeyHIWGAAPNMPQBKX-UHFFFAOYSA-N
XLogP2.29
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[2-[(2-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 71943404
methyl 4-[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 120921065
methyl 4-[2-[(1-aminocyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119702148
methyl 4-[2-(1,3-thiazolidine-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119277943
methyl 4-[2-[(3-aminobicyclo[2.2.1]heptane-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119702158
methyl 4-[2-(1,3-thiazolidine-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 119277942
methyl 4-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119277949
methyl 4-[2-(2,4,6-trifluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 89304155
methyl 4-[2-[(2-pyrrolidin-2-ylacetyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 119702186
methyl 4-[2-[(5-chlorofuran-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 38159057
methyl 4-[2-[[1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 42947384
methyl 4-[2-[(2-methylfuran-3-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
CID 38157401

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(oxane-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-(oxane-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (CID 30710746) is methyl 4-[2-(oxane-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(oxane-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-(oxane-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2csc(NC(=O)C3CCOCC3)n2)c[nH]1.
What is the InChIKey of methyl 4-[2-(oxane-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is HIWGAAPNMPQBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-21-14(20)11-6-10(7-16-11)12-8-23-15(17-12)18-13(19)9-2-4-22-5-3-9/h6-9,16H,2-5H2,1H3,(H,17,18,19).
What are the key properties of methyl 4-[2-(oxane-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-(oxane-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 335.39 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(oxane-4-carbonylamino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 30710746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).