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

C20H25Cl2N3O5S — CID 159920121

IUPACmethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
SMILESCOCc1nc(N2CC[C@@H](CC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)OC
InChIInChI=1S/C20H25Cl2N3O5S/c1-10-15(21)16(22)17(23-10)13(26)7-11-5-6-25(8-14(11)29-3)20-24-12(9-28-2)18(31-20)19(27)30-4/h11,14,23H,5-9H2,1-4H3/t11-,14-/m0/s1
InChIKeyNYHFJVBUOPBDRT-FZMZJTMJSA-N
MW490.41 g/mol
LogP4.13
Rot. Bonds8

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

methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate (PubChem CID 159920121) has the molecular formula C20H25Cl2N3O5S and a molecular weight of 490.41 g/mol. Its IUPAC name is methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
PubChem CID159920121
Molecular FormulaC20H25Cl2N3O5S
Molecular Weight490.41 g/mol
Exact Mass489.09
IUPAC Namemethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
SMILESCOCc1nc(N2CC[C@@H](CC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)OC
InChIInChI=1S/C20H25Cl2N3O5S/c1-10-15(21)16(22)17(23-10)13(26)7-11-5-6-25(8-14(11)29-3)20-24-12(9-28-2)18(31-20)19(27)30-4/h11,14,23H,5-9H2,1-4H3/t11-,14-/m0/s1
InChIKeyNYHFJVBUOPBDRT-FZMZJTMJSA-N
XLogP4.13
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 162200101
sodium 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(2-methylsulfonylethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
CID 161105968
methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]-1,3-thiazole-5-carboxylate
CID 58075111
ethyl 4-(5-chloropyrazin-2-yl)-2-[(3S,4R)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 58075080
2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 70868830
2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(1,3-oxazol-2-ylmethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
CID 158255590
ethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(5-piperazin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylate
CID 58075102
methyl 2-[(3S,4R)-4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
CID 70868864
ethyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-[5-[(3R)-3-methylpiperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
CID 58074927
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 11996130
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
ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(E)-hydroxyiminomethyl]-1,3-thiazole-5-carboxylate
CID 59406906

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate (CID 159920121) is methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate is COCc1nc(N2CC[C@@H](CC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)OC.
What is the InChIKey of methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is NYHFJVBUOPBDRT-FZMZJTMJSA-N. The full InChI is InChI=1S/C20H25Cl2N3O5S/c1-10-15(21)16(22)17(23-10)13(26)7-11-5-6-25(8-14(11)29-3)20-24-12(9-28-2)18(31-20)19(27)30-4/h11,14,23H,5-9H2,1-4H3/t11-,14-/m0/s1.
What are the key properties of methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?
methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 490.41 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S)-4-[2-(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 159920121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).