N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-nitrophenoxy)acetamide

C21H20N4O4S — CID 46408316

IUPACN-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-nitrophenoxy)acetamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2
InChIInChI=1S/C21H20N4O4S/c26-20(14-29-17-8-4-7-16(11-17)25(27)28)23-21-22-18-9-10-24(13-19(18)30-21)12-15-5-2-1-3-6-15/h1-8,11H,9-10,12-14H2,(H,22,23,26)
InChIKeyBXZNJWPRVNKLLJ-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.63
Rot. Bonds7

About N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-nitrophenoxy)acetamide

N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-nitrophenoxy)acetamide (PubChem CID 46408316) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-nitrophenoxy)acetamide
PubChem CID46408316
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-nitrophenoxy)acetamide
SMILESO=C(COc1cccc([N+](=O)[O-])c1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2
InChIInChI=1S/C21H20N4O4S/c26-20(14-29-17-8-4-7-16(11-17)25(27)28)23-21-22-18-9-10-24(13-19(18)30-21)12-15-5-2-1-3-6-15/h1-8,11H,9-10,12-14H2,(H,22,23,26)
InChIKeyBXZNJWPRVNKLLJ-UHFFFAOYSA-N
XLogP3.63
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.63
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-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide
CID 26841223
2-(4-benzoylphenoxy)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide
CID 16547135
N-[1-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 112794436
1-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529590
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-cyano-3-(3-nitrophenyl)prop-2-enamide
CID 1187624
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-phenylacetamide;hydrochloride
CID 44827183
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(2-propoxyphenoxy)acetamide
CID 4822529
2-(3-ethylphenoxy)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)acetamide
CID 51172807
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)butanamide
CID 17453392
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-methylphenoxy)acetamide
CID 51172739
N-[5-[(4-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide
CID 90527631
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 8850262

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-nitrophenoxy)acetamide?
The IUPAC name of N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-nitrophenoxy)acetamide (CID 46408316) is N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-nitrophenoxy)acetamide.
What is the SMILES notation for N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-nitrophenoxy)acetamide?
The canonical SMILES for N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-nitrophenoxy)acetamide is O=C(COc1cccc([N+](=O)[O-])c1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2.
What is the InChIKey of N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-nitrophenoxy)acetamide?
The InChIKey is BXZNJWPRVNKLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c26-20(14-29-17-8-4-7-16(11-17)25(27)28)23-21-22-18-9-10-24(13-19(18)30-21)12-15-5-2-1-3-6-15/h1-8,11H,9-10,12-14H2,(H,22,23,26).
What are the key properties of N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-nitrophenoxy)acetamide?
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-nitrophenoxy)acetamide has a molecular weight of 424.48 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-nitrophenoxy)acetamide is sourced from PubChem (CID 46408316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).