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

C20H18N4O3S — CID 26841223

IUPACN-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O3S/c25-19(15-7-4-8-16(11-15)24(26)27)22-20-21-17-9-10-23(13-18(17)28-20)12-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,21,22,25)
InChIKeyDFUDMQHNSJHZKG-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.86
Rot. Bonds5

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

N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide (PubChem CID 26841223) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide
PubChem CID26841223
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N4O3S/c25-19(15-7-4-8-16(11-15)24(26)27)22-20-21-17-9-10-23(13-18(17)28-20)12-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,21,22,25)
InChIKeyDFUDMQHNSJHZKG-UHFFFAOYSA-N
XLogP3.86
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.86
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

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
N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide;hydrochloride
CID 18567123
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(3-nitrophenoxy)acetamide
CID 46408316
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dimethylbenzamide
CID 42153991
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)furan-3-carboxamide
CID 17455381
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)-3-(2-oxoimidazolidin-1-yl)benzamide
CID 55699406
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5-bromopyridine-3-carboxamide
CID 17390840
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2388087
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4,5-trimethoxybenzamide
CID 2382313
N-[5-[(4-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide
CID 90527631

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)-3-nitrobenzamide?
The IUPAC name of N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide (CID 26841223) is N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide is O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide?
The InChIKey is DFUDMQHNSJHZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c25-19(15-7-4-8-16(11-15)24(26)27)22-20-21-17-9-10-23(13-18(17)28-20)12-14-5-2-1-3-6-14/h1-8,11H,9-10,12-13H2,(H,21,22,25).
What are the key properties of N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide?
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-nitrobenzamide has a molecular weight of 394.46 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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)-3-nitrobenzamide is sourced from PubChem (CID 26841223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).