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

C24H28Cl2N6O6S — CID 69276632

IUPACethyl 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
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)nc1-c1nc(OC)cc(OC)n1
InChIInChI=1S/C24H28Cl2N6O6S/c1-6-38-23(34)20-19(21-29-14(36-4)9-15(30-21)37-5)31-24(39-20)32-8-7-12(13(10-32)35-3)28-22(33)18-17(26)16(25)11(2)27-18/h9,12-13,27H,6-8,10H2,1-5H3,(H,28,33)/t12-,13?/m1/s1
InChIKeyXAEZSHCXNGPSEL-PZORYLMUSA-N
MW599.50 g/mol
LogP3.76
Rot. Bonds9

About 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

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 (PubChem CID 69276632) has the molecular formula C24H28Cl2N6O6S and a molecular weight of 599.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID69276632
Molecular FormulaC24H28Cl2N6O6S
Molecular Weight599.50 g/mol
Exact Mass598.12
IUPAC Nameethyl 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
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)nc1-c1nc(OC)cc(OC)n1
InChIInChI=1S/C24H28Cl2N6O6S/c1-6-38-23(34)20-19(21-29-14(36-4)9-15(30-21)37-5)31-24(39-20)32-8-7-12(13(10-32)35-3)28-22(33)18-17(26)16(25)11(2)27-18/h9,12-13,27H,6-8,10H2,1-5H3,(H,28,33)/t12-,13?/m1/s1
InChIKeyXAEZSHCXNGPSEL-PZORYLMUSA-N
XLogP3.76
TPSA140.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4-methoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid
CID 25223723
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-[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
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-[(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
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-[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
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
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
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1,4,5-trimethylimidazol-2-yl)-1,3-thiazole-5-carboxylic acid
CID 25223618

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)nc1-c1nc(OC)cc(OC)n1.
What is the InChIKey of 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?
The InChIKey is XAEZSHCXNGPSEL-PZORYLMUSA-N. The full InChI is InChI=1S/C24H28Cl2N6O6S/c1-6-38-23(34)20-19(21-29-14(36-4)9-15(30-21)37-5)31-24(39-20)32-8-7-12(13(10-32)35-3)28-22(33)18-17(26)16(25)11(2)27-18/h9,12-13,27H,6-8,10H2,1-5H3,(H,28,33)/t12-,13?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 599.50 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69276632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).