tert-butyl 2-[2-[3-[2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]ethoxy]propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate

C23H28N6O6S — CID 118641100

IUPACtert-butyl 2-[2-[3-[2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]ethoxy]propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCn1cc([N+](=O)[O-])c(C(=O)NCCOCCCc2cc(-c3nc(C(=O)OC(C)(C)C)cs3)ccn2)n1
InChIInChI=1S/C23H28N6O6S/c1-23(2,3)35-22(31)17-14-36-21(26-17)15-7-8-24-16(12-15)6-5-10-34-11-9-25-20(30)19-18(29(32)33)13-28(4)27-19/h7-8,12-14H,5-6,9-11H2,1-4H3,(H,25,30)
InChIKeyLXDNMMDCWXMBMJ-UHFFFAOYSA-N
MW516.58 g/mol
LogP3.18
Rot. Bonds11

About tert-butyl 2-[2-[3-[2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]ethoxy]propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate

tert-butyl 2-[2-[3-[2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]ethoxy]propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate (PubChem CID 118641100) has the molecular formula C23H28N6O6S and a molecular weight of 516.58 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-[2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]ethoxy]propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[3-[2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]ethoxy]propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
PubChem CID118641100
Molecular FormulaC23H28N6O6S
Molecular Weight516.58 g/mol
Exact Mass516.18
IUPAC Nametert-butyl 2-[2-[3-[2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]ethoxy]propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCn1cc([N+](=O)[O-])c(C(=O)NCCOCCCc2cc(-c3nc(C(=O)OC(C)(C)C)cs3)ccn2)n1
InChIInChI=1S/C23H28N6O6S/c1-23(2,3)35-22(31)17-14-36-21(26-17)15-7-8-24-16(12-15)6-5-10-34-11-9-25-20(30)19-18(29(32)33)13-28(4)27-19/h7-8,12-14H,5-6,9-11H2,1-4H3,(H,25,30)
InChIKeyLXDNMMDCWXMBMJ-UHFFFAOYSA-N
XLogP3.18
TPSA151.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.58
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tert-butyl 2-[2-[3-[2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]ethoxy]propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 2-[2-[3-[2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]ethoxy]propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate (CID 118641100) is tert-butyl 2-[2-[3-[2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]ethoxy]propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[3-[2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]ethoxy]propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[3-[2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]ethoxy]propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate is Cn1cc([N+](=O)[O-])c(C(=O)NCCOCCCc2cc(-c3nc(C(=O)OC(C)(C)C)cs3)ccn2)n1.
What is the InChIKey of tert-butyl 2-[2-[3-[2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]ethoxy]propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate?
The InChIKey is LXDNMMDCWXMBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O6S/c1-23(2,3)35-22(31)17-14-36-21(26-17)15-7-8-24-16(12-15)6-5-10-34-11-9-25-20(30)19-18(29(32)33)13-28(4)27-19/h7-8,12-14H,5-6,9-11H2,1-4H3,(H,25,30).
What are the key properties of tert-butyl 2-[2-[3-[2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]ethoxy]propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate?
tert-butyl 2-[2-[3-[2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]ethoxy]propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate has a molecular weight of 516.58 g/mol, XLogP of 3.18, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[3-[2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]ethoxy]propyl]-4-pyridinyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 118641100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).