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

C23H26ClN7O4S — CID 59864671

IUPACethyl 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
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3C#N)[C@@H](OC)C2)nc1-c1ccn(C)n1
InChIInChI=1S/C23H26ClN7O4S/c1-5-35-22(33)20-19(15-6-8-30(3)29-15)28-23(36-20)31-9-7-14(16(11-31)34-4)27-21(32)18-13(10-25)17(24)12(2)26-18/h6,8,14,16,26H,5,7,9,11H2,1-4H3,(H,27,32)/t14-,16+/m1/s1
InChIKeyYTDUKIDHXXENEH-ZBFHGGJFSA-N
MW532.03 g/mol
LogP2.91
Rot. Bonds7

About 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

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 (PubChem CID 59864671) has the molecular formula C23H26ClN7O4S and a molecular weight of 532.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID59864671
Molecular FormulaC23H26ClN7O4S
Molecular Weight532.03 g/mol
Exact Mass531.15
IUPAC Nameethyl 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
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3C#N)[C@@H](OC)C2)nc1-c1ccn(C)n1
InChIInChI=1S/C23H26ClN7O4S/c1-5-35-22(33)20-19(15-6-8-30(3)29-15)28-23(36-20)31-9-7-14(16(11-31)34-4)27-21(32)18-13(10-25)17(24)12(2)26-18/h6,8,14,16,26H,5,7,9,11H2,1-4H3,(H,27,32)/t14-,16+/m1/s1
InChIKeyYTDUKIDHXXENEH-ZBFHGGJFSA-N
XLogP2.91
TPSA138.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.03
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 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

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
ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate
CID 59864726
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-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methyltriazol-4-yl)-1,3-thiazol-5-yl] hydrogen carbonate
CID 68630070
[2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl] ethyl carbonate
CID 68630574
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
2-[(3S,4R)-4-[(3-chloro-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-carboxylic acid
CID 25223813
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-[(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
2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid
CID 59864656
2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 59864594
methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,3-dimethylimidazol-1-ium-2-yl)-1,3-thiazole-5-carboxylate iodide
CID 25223520

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3C#N)[C@@H](OC)C2)nc1-c1ccn(C)n1.
What is the InChIKey of 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?
The InChIKey is YTDUKIDHXXENEH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H26ClN7O4S/c1-5-35-22(33)20-19(15-6-8-30(3)29-15)28-23(36-20)31-9-7-14(16(11-31)34-4)27-21(32)18-13(10-25)17(24)12(2)26-18/h6,8,14,16,26H,5,7,9,11H2,1-4H3,(H,27,32)/t14-,16+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 532.03 g/mol, XLogP of 2.91, 7 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-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methylpyrazol-3-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59864671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).