2-nitrooxyethyl 2-[4-[5-(2,4-dichlorophenyl)-2-(piperidin-1-ylcarbamoyl)-1,3-thiazol-4-yl]phenyl]-2-methylpropanoate

C27H28Cl2N4O6S — CID 121249445

IUPAC2-nitrooxyethyl 2-[4-[5-(2,4-dichlorophenyl)-2-(piperidin-1-ylcarbamoyl)-1,3-thiazol-4-yl]phenyl]-2-methylpropanoate
SMILESCC(C)(C(=O)OCCO[N+](=O)[O-])c1ccc(-c2nc(C(=O)NN3CCCCC3)sc2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C27H28Cl2N4O6S/c1-27(2,26(35)38-14-15-39-33(36)37)18-8-6-17(7-9-18)22-23(20-11-10-19(28)16-21(20)29)40-25(30-22)24(34)31-32-12-4-3-5-13-32/h6-11,16H,3-5,12-15H2,1-2H3,(H,31,34)
InChIKeyUCGOQXWRGRZULD-UHFFFAOYSA-N
MW607.52 g/mol
LogP5.94
Rot. Bonds10

About 2-nitrooxyethyl 2-[4-[5-(2,4-dichlorophenyl)-2-(piperidin-1-ylcarbamoyl)-1,3-thiazol-4-yl]phenyl]-2-methylpropanoate

2-nitrooxyethyl 2-[4-[5-(2,4-dichlorophenyl)-2-(piperidin-1-ylcarbamoyl)-1,3-thiazol-4-yl]phenyl]-2-methylpropanoate (PubChem CID 121249445) has the molecular formula C27H28Cl2N4O6S and a molecular weight of 607.52 g/mol. Its IUPAC name is 2-nitrooxyethyl 2-[4-[5-(2,4-dichlorophenyl)-2-(piperidin-1-ylcarbamoyl)-1,3-thiazol-4-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Name2-nitrooxyethyl 2-[4-[5-(2,4-dichlorophenyl)-2-(piperidin-1-ylcarbamoyl)-1,3-thiazol-4-yl]phenyl]-2-methylpropanoate
PubChem CID121249445
Molecular FormulaC27H28Cl2N4O6S
Molecular Weight607.52 g/mol
Exact Mass606.11
IUPAC Name2-nitrooxyethyl 2-[4-[5-(2,4-dichlorophenyl)-2-(piperidin-1-ylcarbamoyl)-1,3-thiazol-4-yl]phenyl]-2-methylpropanoate
SMILESCC(C)(C(=O)OCCO[N+](=O)[O-])c1ccc(-c2nc(C(=O)NN3CCCCC3)sc2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C27H28Cl2N4O6S/c1-27(2,26(35)38-14-15-39-33(36)37)18-8-6-17(7-9-18)22-23(20-11-10-19(28)16-21(20)29)40-25(30-22)24(34)31-32-12-4-3-5-13-32/h6-11,16H,3-5,12-15H2,1-2H3,(H,31,34)
InChIKeyUCGOQXWRGRZULD-UHFFFAOYSA-N
XLogP5.94
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.52
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

sodium;4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole-2-carboxylic acid;hydroxide
CID 142929209
2-[4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)triazol-2-yl]-N-piperidin-1-ylacetamide
CID 59363248
4,5-bis(2,4-dichlorophenyl)-1-methyl-N-piperidin-1-ylimidazole-2-carboxamide
CID 10207068
2-(2,4-dichlorophenyl)-1,5-dimethyl-N-piperidin-1-ylimidazole-4-carboxamide
CID 10309178
[5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)pyrazin-2-yl] N-piperidin-1-ylcarbamate
CID 69335868
2-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-methyl-N-piperidin-1-ylimidazole-4-carboxamide
CID 11213299
2-(2,4-dichlorophenyl)-1-[4-(hydroxymethyl)phenyl]-5-methyl-N-piperidin-1-ylimidazole-4-carboxamide
CID 67478464
2-(chloromethyl)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-1,3-thiazole
CID 57435542
[5,6-bis(4-chlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazin-2-yl] butyl carbonate
CID 69142592
1-(4-bromophenyl)-2-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-ylimidazole-4-carboxamide
CID 11375615
5-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide
CID 24881410
4-[4-[2-(2,4-dichlorophenyl)-5-methoxy-4-(morpholin-4-ylcarbamoyl)imidazol-1-yl]phenyl]but-3-ynyl nitrate
CID 121249361

Frequently Asked Questions

What is the IUPAC name of 2-nitrooxyethyl 2-[4-[5-(2,4-dichlorophenyl)-2-(piperidin-1-ylcarbamoyl)-1,3-thiazol-4-yl]phenyl]-2-methylpropanoate?
The IUPAC name of 2-nitrooxyethyl 2-[4-[5-(2,4-dichlorophenyl)-2-(piperidin-1-ylcarbamoyl)-1,3-thiazol-4-yl]phenyl]-2-methylpropanoate (CID 121249445) is 2-nitrooxyethyl 2-[4-[5-(2,4-dichlorophenyl)-2-(piperidin-1-ylcarbamoyl)-1,3-thiazol-4-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for 2-nitrooxyethyl 2-[4-[5-(2,4-dichlorophenyl)-2-(piperidin-1-ylcarbamoyl)-1,3-thiazol-4-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for 2-nitrooxyethyl 2-[4-[5-(2,4-dichlorophenyl)-2-(piperidin-1-ylcarbamoyl)-1,3-thiazol-4-yl]phenyl]-2-methylpropanoate is CC(C)(C(=O)OCCO[N+](=O)[O-])c1ccc(-c2nc(C(=O)NN3CCCCC3)sc2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-nitrooxyethyl 2-[4-[5-(2,4-dichlorophenyl)-2-(piperidin-1-ylcarbamoyl)-1,3-thiazol-4-yl]phenyl]-2-methylpropanoate?
The InChIKey is UCGOQXWRGRZULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O6S/c1-27(2,26(35)38-14-15-39-33(36)37)18-8-6-17(7-9-18)22-23(20-11-10-19(28)16-21(20)29)40-25(30-22)24(34)31-32-12-4-3-5-13-32/h6-11,16H,3-5,12-15H2,1-2H3,(H,31,34).
What are the key properties of 2-nitrooxyethyl 2-[4-[5-(2,4-dichlorophenyl)-2-(piperidin-1-ylcarbamoyl)-1,3-thiazol-4-yl]phenyl]-2-methylpropanoate?
2-nitrooxyethyl 2-[4-[5-(2,4-dichlorophenyl)-2-(piperidin-1-ylcarbamoyl)-1,3-thiazol-4-yl]phenyl]-2-methylpropanoate has a molecular weight of 607.52 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrooxyethyl 2-[4-[5-(2,4-dichlorophenyl)-2-(piperidin-1-ylcarbamoyl)-1,3-thiazol-4-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 121249445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).