2-[(4-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide

C16H17N3O5S — CID 46003417

IUPAC2-[(4-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCC1CCCO1)c1csc(COc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H17N3O5S/c20-16(17-8-13-2-1-7-23-13)14-10-25-15(18-14)9-24-12-5-3-11(4-6-12)19(21)22/h3-6,10,13H,1-2,7-9H2,(H,17,20)
InChIKeyCNZOTICQNLXFTL-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.54
Rot. Bonds7

About 2-[(4-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide

2-[(4-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 46003417) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[(4-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID46003417
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name2-[(4-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCC1CCCO1)c1csc(COc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H17N3O5S/c20-16(17-8-13-2-1-7-23-13)14-10-25-15(18-14)9-24-12-5-3-11(4-6-12)19(21)22/h3-6,10,13H,1-2,7-9H2,(H,17,20)
InChIKeyCNZOTICQNLXFTL-UHFFFAOYSA-N
XLogP2.54
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[(4-fluorophenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 36701839
2-[(3-ethylphenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 24712618
N-[2-[(4-nitrobenzoyl)amino]cyclohexyl]-2-(phenoxymethyl)-1,3-thiazole-4-carboxamide
CID 46105789
2-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42865858
2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46065976
(2S)-2-(4-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7354724
N-(1,4-dioxan-2-ylmethyl)-2-(4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 49381396
2-[3-[(3,4-difluorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46066606
2-(2-chloro-4-phenylmethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 92996325
[2-oxo-3-(oxolan-2-ylmethylcarbamoyl)chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19186848
2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46067076
2-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 92996316

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 46003417) is 2-[(4-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCC1CCCO1)c1csc(COc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-[(4-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CNZOTICQNLXFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c20-16(17-8-13-2-1-7-23-13)14-10-25-15(18-14)9-24-12-5-3-11(4-6-12)19(21)22/h3-6,10,13H,1-2,7-9H2,(H,17,20).
What are the key properties of 2-[(4-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[(4-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 363.40 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46003417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).