ethyl 2-[4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[cyano(morpholin-4-yl)methyl]-1,3-thiazole-5-carboxylate

C24H30ClIN6O5S — CID 70868855

IUPACethyl 2-[4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[cyano(morpholin-4-yl)methyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCC(NC(=O)c3[nH]c(C)c(I)c3Cl)C(OC)C2)nc1C(C#N)N1CCOCC1
InChIInChI=1S/C24H30ClIN6O5S/c1-4-37-23(34)21-19(15(11-27)31-7-9-36-10-8-31)30-24(38-21)32-6-5-14(16(12-32)35-3)29-22(33)20-17(25)18(26)13(2)28-20/h14-16,28H,4-10,12H2,1-3H3,(H,29,33)
InChIKeyHWJHNNITHSIHKU-UHFFFAOYSA-N
MW676.96 g/mol
LogP3.13
Rot. Bonds8

About ethyl 2-[4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[cyano(morpholin-4-yl)methyl]-1,3-thiazole-5-carboxylate

ethyl 2-[4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[cyano(morpholin-4-yl)methyl]-1,3-thiazole-5-carboxylate (PubChem CID 70868855) has the molecular formula C24H30ClIN6O5S and a molecular weight of 676.96 g/mol. Its IUPAC name is ethyl 2-[4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[cyano(morpholin-4-yl)methyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[cyano(morpholin-4-yl)methyl]-1,3-thiazole-5-carboxylate
PubChem CID70868855
Molecular FormulaC24H30ClIN6O5S
Molecular Weight676.96 g/mol
Exact Mass676.07
IUPAC Nameethyl 2-[4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[cyano(morpholin-4-yl)methyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCC(NC(=O)c3[nH]c(C)c(I)c3Cl)C(OC)C2)nc1C(C#N)N1CCOCC1
InChIInChI=1S/C24H30ClIN6O5S/c1-4-37-23(34)21-19(15(11-27)31-7-9-36-10-8-31)30-24(38-21)32-6-5-14(16(12-32)35-3)29-22(33)20-17(25)18(26)13(2)28-20/h14-16,28H,4-10,12H2,1-3H3,(H,29,33)
InChIKeyHWJHNNITHSIHKU-UHFFFAOYSA-N
XLogP3.13
TPSA132.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.96
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[cyano(morpholin-4-yl)methyl]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[cyano(morpholin-4-yl)methyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[cyano(morpholin-4-yl)methyl]-1,3-thiazole-5-carboxylate (CID 70868855) is ethyl 2-[4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[cyano(morpholin-4-yl)methyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[cyano(morpholin-4-yl)methyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[cyano(morpholin-4-yl)methyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CCC(NC(=O)c3[nH]c(C)c(I)c3Cl)C(OC)C2)nc1C(C#N)N1CCOCC1.
What is the InChIKey of ethyl 2-[4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[cyano(morpholin-4-yl)methyl]-1,3-thiazole-5-carboxylate?
The InChIKey is HWJHNNITHSIHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClIN6O5S/c1-4-37-23(34)21-19(15(11-27)31-7-9-36-10-8-31)30-24(38-21)32-6-5-14(16(12-32)35-3)29-22(33)20-17(25)18(26)13(2)28-20/h14-16,28H,4-10,12H2,1-3H3,(H,29,33).
What are the key properties of ethyl 2-[4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[cyano(morpholin-4-yl)methyl]-1,3-thiazole-5-carboxylate?
ethyl 2-[4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[cyano(morpholin-4-yl)methyl]-1,3-thiazole-5-carboxylate has a molecular weight of 676.96 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[cyano(morpholin-4-yl)methyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 70868855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).