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

C22H26BrClN6O4S — CID 66676609

IUPACethyl 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
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Br)[C@@H](OC)C2)nc1-c1cn(C)cn1
InChIInChI=1S/C22H26BrClN6O4S/c1-5-34-21(32)19-17(13-8-29(3)10-25-13)28-22(35-19)30-7-6-12(14(9-30)33-4)27-20(31)18-15(23)16(24)11(2)26-18/h8,10,12,14,26H,5-7,9H2,1-4H3,(H,27,31)/t12-,14+/m1/s1
InChIKeyNFIRBQNMSOUVOB-OCCSQVGLSA-N
MW585.91 g/mol
LogP3.80
Rot. Bonds7

About 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

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 (PubChem CID 66676609) has the molecular formula C22H26BrClN6O4S and a molecular weight of 585.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID66676609
Molecular FormulaC22H26BrClN6O4S
Molecular Weight585.91 g/mol
Exact Mass584.06
IUPAC Nameethyl 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
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Br)[C@@H](OC)C2)nc1-c1cn(C)cn1
InChIInChI=1S/C22H26BrClN6O4S/c1-5-34-21(32)19-17(13-8-29(3)10-25-13)28-22(35-19)30-7-6-12(14(9-30)33-4)27-20(31)18-15(23)16(24)11(2)26-18/h8,10,12,14,26H,5-7,9H2,1-4H3,(H,27,31)/t12-,14+/m1/s1
InChIKeyNFIRBQNMSOUVOB-OCCSQVGLSA-N
XLogP3.80
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.91
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1-methylimidazol-4-yl)-1,3-thiazole-5-carboxylate
CID 25223325
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
ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methylpyrazol-3-yl)-1,3-thiazole-5-carboxylate
CID 59864671
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
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
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
2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1-methylimidazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 68638601
ethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-(morpholine-4-carbonyl)-1,3-thiazole-4-carboxylate
CID 59406931
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
ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 59864620
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 25223515

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Br)[C@@H](OC)C2)nc1-c1cn(C)cn1.
What is the InChIKey of 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?
The InChIKey is NFIRBQNMSOUVOB-OCCSQVGLSA-N. The full InChI is InChI=1S/C22H26BrClN6O4S/c1-5-34-21(32)19-17(13-8-29(3)10-25-13)28-22(35-19)30-7-6-12(14(9-30)33-4)27-20(31)18-15(23)16(24)11(2)26-18/h8,10,12,14,26H,5-7,9H2,1-4H3,(H,27,31)/t12-,14+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 585.91 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66676609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).