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

C19H23Cl2N5O5S — CID 59406906

IUPACethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(E)-hydroxyiminomethyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)nc1/C=N/O
InChIInChI=1S/C19H23Cl2N5O5S/c1-4-31-18(28)16-11(7-22-29)25-19(32-16)26-6-5-10(12(8-26)30-3)24-17(27)15-14(21)13(20)9(2)23-15/h7,10,12,23,29H,4-6,8H2,1-3H3,(H,24,27)/b22-7+
InChIKeyRQXIYZPPAKEIBT-QPJQQBGISA-N
MW504.40 g/mol
LogP3.09
Rot. Bonds7

About 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

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 (PubChem CID 59406906) has the molecular formula C19H23Cl2N5O5S and a molecular weight of 504.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(E)-hydroxyiminomethyl]-1,3-thiazole-5-carboxylate
PubChem CID59406906
Molecular FormulaC19H23Cl2N5O5S
Molecular Weight504.40 g/mol
Exact Mass503.08
IUPAC Nameethyl 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(E)-hydroxyiminomethyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)nc1/C=N/O
InChIInChI=1S/C19H23Cl2N5O5S/c1-4-31-18(28)16-11(7-22-29)25-19(32-16)26-6-5-10(12(8-26)30-3)24-17(27)15-14(21)13(20)9(2)23-15/h7,10,12,23,29H,4-6,8H2,1-3H3,(H,24,27)/b22-7+
InChIKeyRQXIYZPPAKEIBT-QPJQQBGISA-N
XLogP3.09
TPSA129.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.40
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1sc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)nc1/C=N/O.
What is the InChIKey of 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?
The InChIKey is RQXIYZPPAKEIBT-QPJQQBGISA-N. The full InChI is InChI=1S/C19H23Cl2N5O5S/c1-4-31-18(28)16-11(7-22-29)25-19(32-16)26-6-5-10(12(8-26)30-3)24-17(27)15-14(21)13(20)9(2)23-15/h7,10,12,23,29H,4-6,8H2,1-3H3,(H,24,27)/b22-7+.
What are the key properties of 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?
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 has a molecular weight of 504.40 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59406906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).