4-chloro-1,5-diethylimidazole-2-carboxylic acid;2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid

C24H31Cl2N7O7 — CID 158529382

IUPAC4-chloro-1,5-diethylimidazole-2-carboxylic acid;2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid
SMILESCCc1[nH]c(C(=O)NC2CCN(c3nc(C(=O)O)co3)CC2OC)nc1Cl.CCc1c(Cl)nc(C(=O)O)n1CC
InChIInChI=1S/C16H20ClN5O5.C8H11ClN2O2/c1-3-8-12(17)21-13(18-8)14(23)19-9-4-5-22(6-11(9)26-2)16-20-10(7-27-16)15(24)25;1-3-5-6(9)10-7(8(12)13)11(5)4-2/h7,9,11H,3-6H2,1-2H3,(H,18,21)(H,19,23)(H,24,25);3-4H2,1-2H3,(H,12,13)
InChIKeyHNEHLXUGTGAMJF-UHFFFAOYSA-N
MW600.46 g/mol
LogP3.15
Rot. Bonds9

About 4-chloro-1,5-diethylimidazole-2-carboxylic acid;2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid

4-chloro-1,5-diethylimidazole-2-carboxylic acid;2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 158529382) has the molecular formula C24H31Cl2N7O7 and a molecular weight of 600.46 g/mol. Its IUPAC name is 4-chloro-1,5-diethylimidazole-2-carboxylic acid;2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1,5-diethylimidazole-2-carboxylic acid;2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID158529382
Molecular FormulaC24H31Cl2N7O7
Molecular Weight600.46 g/mol
Exact Mass599.17
IUPAC Name4-chloro-1,5-diethylimidazole-2-carboxylic acid;2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid
SMILESCCc1[nH]c(C(=O)NC2CCN(c3nc(C(=O)O)co3)CC2OC)nc1Cl.CCc1c(Cl)nc(C(=O)O)n1CC
InChIInChI=1S/C16H20ClN5O5.C8H11ClN2O2/c1-3-8-12(17)21-13(18-8)14(23)19-9-4-5-22(6-11(9)26-2)16-20-10(7-27-16)15(24)25;1-3-5-6(9)10-7(8(12)13)11(5)4-2/h7,9,11H,3-6H2,1-2H3,(H,18,21)(H,19,23)(H,24,25);3-4H2,1-2H3,(H,12,13)
InChIKeyHNEHLXUGTGAMJF-UHFFFAOYSA-N
XLogP3.15
TPSA188.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.46
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,5-diethylimidazole-2-carboxylic acid;2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 4-chloro-1,5-diethylimidazole-2-carboxylic acid;2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid (CID 158529382) is 4-chloro-1,5-diethylimidazole-2-carboxylic acid;2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 4-chloro-1,5-diethylimidazole-2-carboxylic acid;2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 4-chloro-1,5-diethylimidazole-2-carboxylic acid;2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid is CCc1[nH]c(C(=O)NC2CCN(c3nc(C(=O)O)co3)CC2OC)nc1Cl.CCc1c(Cl)nc(C(=O)O)n1CC.
What is the InChIKey of 4-chloro-1,5-diethylimidazole-2-carboxylic acid;2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is HNEHLXUGTGAMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O5.C8H11ClN2O2/c1-3-8-12(17)21-13(18-8)14(23)19-9-4-5-22(6-11(9)26-2)16-20-10(7-27-16)15(24)25;1-3-5-6(9)10-7(8(12)13)11(5)4-2/h7,9,11H,3-6H2,1-2H3,(H,18,21)(H,19,23)(H,24,25);3-4H2,1-2H3,(H,12,13).
What are the key properties of 4-chloro-1,5-diethylimidazole-2-carboxylic acid;2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid?
4-chloro-1,5-diethylimidazole-2-carboxylic acid;2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 600.46 g/mol, XLogP of 3.15, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,5-diethylimidazole-2-carboxylic acid;2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 158529382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).