N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide

C18H22N4O4S — CID 74646183

IUPACN-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
SMILESCC1CCCN(Cc2csc(NC(=O)COc3ccc([N+](=O)[O-])cc3)n2)C1
InChIInChI=1S/C18H22N4O4S/c1-13-3-2-8-21(9-13)10-14-12-27-18(19-14)20-17(23)11-26-16-6-4-15(5-7-16)22(24)25/h4-7,12-13H,2-3,8-11H2,1H3,(H,19,20,23)
InChIKeyHMUNFOWYGPLFGP-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.30
Rot. Bonds7

About N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide

N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide (PubChem CID 74646183) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
PubChem CID74646183
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
SMILESCC1CCCN(Cc2csc(NC(=O)COc3ccc([N+](=O)[O-])cc3)n2)C1
InChIInChI=1S/C18H22N4O4S/c1-13-3-2-8-21(9-13)10-14-12-27-18(19-14)20-17(23)11-26-16-6-4-15(5-7-16)22(24)25/h4-7,12-13H,2-3,8-11H2,1H3,(H,19,20,23)
InChIKeyHMUNFOWYGPLFGP-UHFFFAOYSA-N
XLogP3.30
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.30
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

N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 55490000
2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 46680161
2-(4-cyanophenoxy)-N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 25486653
N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108726626
2-(4-acetylphenoxy)-N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 25485196
3,3-dimethyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
CID 51298761
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 46493467
N-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-2-(4-ethoxyphenoxy)acetamide
CID 30193598
2-(2-methylphenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 46680251
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-2-(4-ethoxyphenoxy)acetamide
CID 42897621
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxamide
CID 51298742
2-(2,6-dichlorophenyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 46679995

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide (CID 74646183) is N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide is CC1CCCN(Cc2csc(NC(=O)COc3ccc([N+](=O)[O-])cc3)n2)C1.
What is the InChIKey of N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is HMUNFOWYGPLFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-13-3-2-8-21(9-13)10-14-12-27-18(19-14)20-17(23)11-26-16-6-4-15(5-7-16)22(24)25/h4-7,12-13H,2-3,8-11H2,1H3,(H,19,20,23).
What are the key properties of N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide?
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 390.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 74646183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).