ethyl 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methanol

C36H52N6O5S2 — CID 157235870

IUPACethyl 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methanol
SMILESCCOC(=O)c1cc(C)c[nH]1.CCOC(=O)c1cc(C)cn1Cc1nc(N2CCCCC2)sc1C.Cc1sc(N2CCCCC2)nc1CO
InChIInChI=1S/C18H25N3O2S.C10H16N2OS.C8H11NO2/c1-4-23-17(22)16-10-13(2)11-21(16)12-15-14(3)24-18(19-15)20-8-6-5-7-9-20;1-8-9(7-13)11-10(14-8)12-5-3-2-4-6-12;1-3-11-8(10)7-4-6(2)5-9-7/h10-11H,4-9,12H2,1-3H3;13H,2-7H2,1H3;4-5,9H,3H2,1-2H3
InChIKeyAUPYSSLXTDAAHP-UHFFFAOYSA-N
MW712.98 g/mol
LogP7.21
Rot. Bonds9

About ethyl 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methanol

ethyl 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methanol (PubChem CID 157235870) has the molecular formula C36H52N6O5S2 and a molecular weight of 712.98 g/mol. Its IUPAC name is ethyl 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methanol.

Molecular Properties

Compound Nameethyl 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methanol
PubChem CID157235870
Molecular FormulaC36H52N6O5S2
Molecular Weight712.98 g/mol
Exact Mass712.34
IUPAC Nameethyl 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methanol
SMILESCCOC(=O)c1cc(C)c[nH]1.CCOC(=O)c1cc(C)cn1Cc1nc(N2CCCCC2)sc1C.Cc1sc(N2CCCCC2)nc1CO
InChIInChI=1S/C18H25N3O2S.C10H16N2OS.C8H11NO2/c1-4-23-17(22)16-10-13(2)11-21(16)12-15-14(3)24-18(19-15)20-8-6-5-7-9-20;1-8-9(7-13)11-10(14-8)12-5-3-2-4-6-12;1-3-11-8(10)7-4-6(2)5-9-7/h10-11H,4-9,12H2,1-3H3;13H,2-7H2,1H3;4-5,9H,3H2,1-2H3
InChIKeyAUPYSSLXTDAAHP-UHFFFAOYSA-N
XLogP7.21
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.98
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methanol?
The IUPAC name of ethyl 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methanol (CID 157235870) is ethyl 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methanol.
What is the SMILES notation for ethyl 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methanol?
The canonical SMILES for ethyl 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methanol is CCOC(=O)c1cc(C)c[nH]1.CCOC(=O)c1cc(C)cn1Cc1nc(N2CCCCC2)sc1C.Cc1sc(N2CCCCC2)nc1CO.
What is the InChIKey of ethyl 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methanol?
The InChIKey is AUPYSSLXTDAAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S.C10H16N2OS.C8H11NO2/c1-4-23-17(22)16-10-13(2)11-21(16)12-15-14(3)24-18(19-15)20-8-6-5-7-9-20;1-8-9(7-13)11-10(14-8)12-5-3-2-4-6-12;1-3-11-8(10)7-4-6(2)5-9-7/h10-11H,4-9,12H2,1-3H3;13H,2-7H2,1H3;4-5,9H,3H2,1-2H3.
What are the key properties of ethyl 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methanol?
ethyl 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methanol has a molecular weight of 712.98 g/mol, XLogP of 7.21, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1-[(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxylate;ethyl 4-methyl-1H-pyrrole-2-carboxylate;(5-methyl-2-piperidin-1-yl-1,3-thiazol-4-yl)methanol is sourced from PubChem (CID 157235870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).