ethyl 2-[[1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate

C19H22N4O7S2 — CID 55333442

IUPACethyl 2-[[1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)n1
InChIInChI=1S/C19H22N4O7S2/c1-3-30-18(25)15-11-31-19(20-15)21-17(24)13-6-8-22(9-7-13)32(28,29)16-10-14(23(26)27)5-4-12(16)2/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,20,21,24)
InChIKeyRNUAFRIODRNUOD-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.58
Rot. Bonds7

About ethyl 2-[[1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 55333442) has the molecular formula C19H22N4O7S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is ethyl 2-[[1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID55333442
Molecular FormulaC19H22N4O7S2
Molecular Weight482.54 g/mol
Exact Mass482.09
IUPAC Nameethyl 2-[[1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)n1
InChIInChI=1S/C19H22N4O7S2/c1-3-30-18(25)15-11-31-19(20-15)21-17(24)13-6-8-22(9-7-13)32(28,29)16-10-14(23(26)27)5-4-12(16)2/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,20,21,24)
InChIKeyRNUAFRIODRNUOD-UHFFFAOYSA-N
XLogP2.58
TPSA148.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[[1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate (CID 55333442) is ethyl 2-[[1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)C2CCN(S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)CC2)n1.
What is the InChIKey of ethyl 2-[[1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is RNUAFRIODRNUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O7S2/c1-3-30-18(25)15-11-31-19(20-15)21-17(24)13-6-8-22(9-7-13)32(28,29)16-10-14(23(26)27)5-4-12(16)2/h4-5,10-11,13H,3,6-9H2,1-2H3,(H,20,21,24).
What are the key properties of ethyl 2-[[1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55333442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).