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

C14H15N3O4S — CID 108737244

IUPACN-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-nitrophenoxy)acetamide
SMILESCc1nc(C(C)NC(=O)COc2ccccc2[N+](=O)[O-])cs1
InChIInChI=1S/C14H15N3O4S/c1-9(11-8-22-10(2)16-11)15-14(18)7-21-13-6-4-3-5-12(13)17(19)20/h3-6,8-9H,7H2,1-2H3,(H,15,18)
InChIKeyDYXVRQKAVPQNQZ-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.62
Rot. Bonds6

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

N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-nitrophenoxy)acetamide (PubChem CID 108737244) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-nitrophenoxy)acetamide
PubChem CID108737244
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC NameN-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-nitrophenoxy)acetamide
SMILESCc1nc(C(C)NC(=O)COc2ccccc2[N+](=O)[O-])cs1
InChIInChI=1S/C14H15N3O4S/c1-9(11-8-22-10(2)16-11)15-14(18)7-21-13-6-4-3-5-12(13)17(19)20/h3-6,8-9H,7H2,1-2H3,(H,15,18)
InChIKeyDYXVRQKAVPQNQZ-UHFFFAOYSA-N
XLogP2.62
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-nitrophenoxy)-N-[(1R)-1-pyridin-2-ylethyl]acetamide
CID 8700559
2-(2-nitrophenoxy)-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 8700556
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7719046
N-(4-methyl-1,3-thiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 2088036
2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
CID 167884060
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate
CID 60637868
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 73419926
N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide
CID 115283580
N-[(2S)-1-methoxypropan-2-yl]-2-(2-nitrophenoxy)acetamide
CID 7858942
N-[1-(2,4-difluorophenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 17425695
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7503595
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 2500589

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-nitrophenoxy)acetamide (CID 108737244) is N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-nitrophenoxy)acetamide is Cc1nc(C(C)NC(=O)COc2ccccc2[N+](=O)[O-])cs1.
What is the InChIKey of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is DYXVRQKAVPQNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-9(11-8-22-10(2)16-11)15-14(18)7-21-13-6-4-3-5-12(13)17(19)20/h3-6,8-9H,7H2,1-2H3,(H,15,18).
What are the key properties of N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-nitrophenoxy)acetamide?
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 321.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 108737244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).