ethyl 2-[(3R,4S)-4-[2-(3,5-dichloro-4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylate

C24H30Cl2N6O5S — CID 58066154

IUPACethyl 2-[(3R,4S)-4-[2-(3,5-dichloro-4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](CC(=O)c3[nH]c(Cl)c(C)c3Cl)[C@@H](OC)C2)nc1-c1ncnn1CCOC
InChIInChI=1S/C24H30Cl2N6O5S/c1-5-37-23(34)20-19(22-27-12-28-32(22)8-9-35-3)30-24(38-20)31-7-6-14(16(11-31)36-4)10-15(33)18-17(25)13(2)21(26)29-18/h12,14,16,29H,5-11H2,1-4H3/t14-,16-/m0/s1
InChIKeyGSMKQKTVMVGTOH-HOCLYGCPSA-N
MW585.51 g/mol
LogP4.28
Rot. Bonds11

About ethyl 2-[(3R,4S)-4-[2-(3,5-dichloro-4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[(3R,4S)-4-[2-(3,5-dichloro-4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylate (PubChem CID 58066154) has the molecular formula C24H30Cl2N6O5S and a molecular weight of 585.51 g/mol. Its IUPAC name is ethyl 2-[(3R,4S)-4-[2-(3,5-dichloro-4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R,4S)-4-[2-(3,5-dichloro-4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylate
PubChem CID58066154
Molecular FormulaC24H30Cl2N6O5S
Molecular Weight585.51 g/mol
Exact Mass584.14
IUPAC Nameethyl 2-[(3R,4S)-4-[2-(3,5-dichloro-4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](CC(=O)c3[nH]c(Cl)c(C)c3Cl)[C@@H](OC)C2)nc1-c1ncnn1CCOC
InChIInChI=1S/C24H30Cl2N6O5S/c1-5-37-23(34)20-19(22-27-12-28-32(22)8-9-35-3)30-24(38-20)31-7-6-14(16(11-31)36-4)10-15(33)18-17(25)13(2)21(26)29-18/h12,14,16,29H,5-11H2,1-4H3/t14-,16-/m0/s1
InChIKeyGSMKQKTVMVGTOH-HOCLYGCPSA-N
XLogP4.28
TPSA124.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[(3R,4S)-4-[2-(3,5-dichloro-4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,4S)-4-[2-(3,5-dichloro-4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3R,4S)-4-[2-(3,5-dichloro-4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylate (CID 58066154) is ethyl 2-[(3R,4S)-4-[2-(3,5-dichloro-4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3R,4S)-4-[2-(3,5-dichloro-4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3R,4S)-4-[2-(3,5-dichloro-4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CC[C@@H](CC(=O)c3[nH]c(Cl)c(C)c3Cl)[C@@H](OC)C2)nc1-c1ncnn1CCOC.
What is the InChIKey of ethyl 2-[(3R,4S)-4-[2-(3,5-dichloro-4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is GSMKQKTVMVGTOH-HOCLYGCPSA-N. The full InChI is InChI=1S/C24H30Cl2N6O5S/c1-5-37-23(34)20-19(22-27-12-28-32(22)8-9-35-3)30-24(38-20)31-7-6-14(16(11-31)36-4)10-15(33)18-17(25)13(2)21(26)29-18/h12,14,16,29H,5-11H2,1-4H3/t14-,16-/m0/s1.
What are the key properties of ethyl 2-[(3R,4S)-4-[2-(3,5-dichloro-4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[(3R,4S)-4-[2-(3,5-dichloro-4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 585.51 g/mol, XLogP of 4.28, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,4S)-4-[2-(3,5-dichloro-4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 58066154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).