ethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate

C25H32BrClN6O5S — CID 66677562

IUPACethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Br)c3Cl)[C@@H](OCC)C2)nc1-c1nccn1CCOC
InChIInChI=1S/C25H32BrClN6O5S/c1-5-37-16-13-33(9-7-15(16)30-23(34)19-18(27)17(26)14(3)29-19)25-31-20(21(39-25)24(35)38-6-2)22-28-8-10-32(22)11-12-36-4/h8,10,15-16,29H,5-7,9,11-13H2,1-4H3,(H,30,34)/t15-,16+/m1/s1
InChIKeyVUHKPAWPXWGKPU-CVEARBPZSA-N
MW643.99 g/mol
LogP4.30
Rot. Bonds11

About ethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate (PubChem CID 66677562) has the molecular formula C25H32BrClN6O5S and a molecular weight of 643.99 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate
PubChem CID66677562
Molecular FormulaC25H32BrClN6O5S
Molecular Weight643.99 g/mol
Exact Mass642.10
IUPAC Nameethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Br)c3Cl)[C@@H](OCC)C2)nc1-c1nccn1CCOC
InChIInChI=1S/C25H32BrClN6O5S/c1-5-37-16-13-33(9-7-15(16)30-23(34)19-18(27)17(26)14(3)29-19)25-31-20(21(39-25)24(35)38-6-2)22-28-8-10-32(22)11-12-36-4/h8,10,15-16,29H,5-7,9,11-13H2,1-4H3,(H,30,34)/t15-,16+/m1/s1
InChIKeyVUHKPAWPXWGKPU-CVEARBPZSA-N
XLogP4.30
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.99
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid
CID 59864591
[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazol-5-yl] hydrogen carbonate
CID 68629959
ethyl 2-[(3S,4R)-4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methylimidazol-4-yl)-1,3-thiazole-5-carboxylate
CID 66676609
methyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate
CID 59864592
ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-(4-pentan-3-ylpiperazin-1-yl)pyrazin-2-yl]-1,3-thiazole-5-carboxylate
CID 59402583
ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[5-[4-(2-hydroxyethyl)piperazin-1-yl]pyrazin-2-yl]-1,3-thiazole-5-carboxylate
CID 59402492
2-[(3R,4S)-4-[2-(4-chloro-3-cyano-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid
CID 58075069
ethyl 2-[(4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylate
CID 69276632
2-[4-[(3-bromo-4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[2-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3-thiazole-5-carboxylic acid
CID 76685269
ethyl 2-[(3S,4R)-4-[(3-bromo-4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate
CID 66677462
methyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 59406829
methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 91534205

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate (CID 66677562) is ethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Br)c3Cl)[C@@H](OCC)C2)nc1-c1nccn1CCOC.
What is the InChIKey of ethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is VUHKPAWPXWGKPU-CVEARBPZSA-N. The full InChI is InChI=1S/C25H32BrClN6O5S/c1-5-37-16-13-33(9-7-15(16)30-23(34)19-18(27)17(26)14(3)29-19)25-31-20(21(39-25)24(35)38-6-2)22-28-8-10-32(22)11-12-36-4/h8,10,15-16,29H,5-7,9,11-13H2,1-4H3,(H,30,34)/t15-,16+/m1/s1.
What are the key properties of ethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 643.99 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 66677562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).