2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(Z)-methoxyiminomethyl]-1,3-thiazole-5-carboxylic acid

C18H23ClN6O5S — CID 87444773

IUPAC2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(Z)-methoxyiminomethyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1[nH]c(C(=O)NC2CCN(c3nc(/C=N\OC)c(C(=O)O)s3)CC2OC)nc1Cl
InChIInChI=1S/C18H23ClN6O5S/c1-4-9-14(19)24-15(21-9)16(26)22-10-5-6-25(8-12(10)29-2)18-23-11(7-20-30-3)13(31-18)17(27)28/h7,10,12H,4-6,8H2,1-3H3,(H,21,24)(H,22,26)(H,27,28)/b20-7-
InChIKeyHFSBJXGQJUAPDA-SCDVKCJHSA-N
MW470.94 g/mol
LogP1.78
Rot. Bonds8

About 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(Z)-methoxyiminomethyl]-1,3-thiazole-5-carboxylic acid

2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(Z)-methoxyiminomethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 87444773) has the molecular formula C18H23ClN6O5S and a molecular weight of 470.94 g/mol. Its IUPAC name is 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(Z)-methoxyiminomethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(Z)-methoxyiminomethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID87444773
Molecular FormulaC18H23ClN6O5S
Molecular Weight470.94 g/mol
Exact Mass470.11
IUPAC Name2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(Z)-methoxyiminomethyl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1[nH]c(C(=O)NC2CCN(c3nc(/C=N\OC)c(C(=O)O)s3)CC2OC)nc1Cl
InChIInChI=1S/C18H23ClN6O5S/c1-4-9-14(19)24-15(21-9)16(26)22-10-5-6-25(8-12(10)29-2)18-23-11(7-20-30-3)13(31-18)17(27)28/h7,10,12H,4-6,8H2,1-3H3,(H,21,24)(H,22,26)(H,27,28)/b20-7-
InChIKeyHFSBJXGQJUAPDA-SCDVKCJHSA-N
XLogP1.78
TPSA142.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(Z)-methoxyiminomethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(Z)-methoxyiminomethyl]-1,3-thiazole-5-carboxylic acid (CID 87444773) is 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(Z)-methoxyiminomethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(Z)-methoxyiminomethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(Z)-methoxyiminomethyl]-1,3-thiazole-5-carboxylic acid is CCc1[nH]c(C(=O)NC2CCN(c3nc(/C=N\OC)c(C(=O)O)s3)CC2OC)nc1Cl.
What is the InChIKey of 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(Z)-methoxyiminomethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is HFSBJXGQJUAPDA-SCDVKCJHSA-N. The full InChI is InChI=1S/C18H23ClN6O5S/c1-4-9-14(19)24-15(21-9)16(26)22-10-5-6-25(8-12(10)29-2)18-23-11(7-20-30-3)13(31-18)17(27)28/h7,10,12H,4-6,8H2,1-3H3,(H,21,24)(H,22,26)(H,27,28)/b20-7-.
What are the key properties of 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(Z)-methoxyiminomethyl]-1,3-thiazole-5-carboxylic acid?
2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(Z)-methoxyiminomethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 470.94 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(Z)-methoxyiminomethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 87444773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).