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

C21H17N5O6S — CID 108725692

IUPACN-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2nc3c(s2)CN(C(=O)c2ccccc2)CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17N5O6S/c1-12-16(25(29)30)9-14(10-17(12)26(31)32)19(27)23-21-22-15-7-8-24(11-18(15)33-21)20(28)13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,22,23,27)
InChIKeyZTZBGNSWPWLTMU-UHFFFAOYSA-N
MW467.46 g/mol
LogP3.72
Rot. Bonds5

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

N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-methyl-3,5-dinitrobenzamide (PubChem CID 108725692) has the molecular formula C21H17N5O6S and a molecular weight of 467.46 g/mol. Its IUPAC name is N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-methyl-3,5-dinitrobenzamide
PubChem CID108725692
Molecular FormulaC21H17N5O6S
Molecular Weight467.46 g/mol
Exact Mass467.09
IUPAC NameN-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)Nc2nc3c(s2)CN(C(=O)c2ccccc2)CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C21H17N5O6S/c1-12-16(25(29)30)9-14(10-17(12)26(31)32)19(27)23-21-22-15-7-8-24(11-18(15)33-21)20(28)13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,22,23,27)
InChIKeyZTZBGNSWPWLTMU-UHFFFAOYSA-N
XLogP3.72
TPSA148.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-methyl-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]thiophene-2-carboxamide
CID 90526947
N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108725741
N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 108811389
N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(2-methylpropoxy)benzamide
CID 108725654
N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,3-diphenylpropanamide
CID 108725786
N-[5-(3-methylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525045
N-[5-(5-chloro-2-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-2-carboxamide
CID 90528359
N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(2-methoxyethoxy)acetamide
CID 108725696
N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 108725665
ethyl N-[5-(2-methyl-3-nitrobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90527879
(E)-N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-methylphenyl)prop-2-enamide
CID 108749924
[2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-phenylmethanone
CID 108771500

Frequently Asked Questions

What is the IUPAC name of N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-methyl-3,5-dinitrobenzamide (CID 108725692) is N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-methyl-3,5-dinitrobenzamide is Cc1c([N+](=O)[O-])cc(C(=O)Nc2nc3c(s2)CN(C(=O)c2ccccc2)CC3)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-methyl-3,5-dinitrobenzamide?
The InChIKey is ZTZBGNSWPWLTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O6S/c1-12-16(25(29)30)9-14(10-17(12)26(31)32)19(27)23-21-22-15-7-8-24(11-18(15)33-21)20(28)13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,22,23,27).
What are the key properties of N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-methyl-3,5-dinitrobenzamide?
N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-methyl-3,5-dinitrobenzamide has a molecular weight of 467.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-4-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 108725692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).