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

C23H23N5O4S — CID 112794436

IUPACN-[1-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2
InChIInChI=1S/C23H23N5O4S/c1-15(24-22(30)17-8-5-9-18(12-17)28(31)32)21(29)26-23-25-19-10-11-27(14-20(19)33-23)13-16-6-3-2-4-7-16/h2-9,12,15H,10-11,13-14H2,1H3,(H,24,30)(H,25,26,29)
InChIKeyFKTSPUCSPQSFMR-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.37
Rot. Bonds7

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

N-[1-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 112794436) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is N-[1-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID112794436
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC NameN-[1-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2
InChIInChI=1S/C23H23N5O4S/c1-15(24-22(30)17-8-5-9-18(12-17)28(31)32)21(29)26-23-25-19-10-11-27(14-20(19)33-23)13-16-6-3-2-4-7-16/h2-9,12,15H,10-11,13-14H2,1H3,(H,24,30)(H,25,26,29)
InChIKeyFKTSPUCSPQSFMR-UHFFFAOYSA-N
XLogP3.37
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.37
H-Bond Donors ≤ 52
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
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-methylpropanamide
CID 2388197
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)-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)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 112794431
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dimethylbenzamide
CID 42153991
1-cyclopentyl-3-[5-[(3-nitrophenyl)methyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529590
2-amino-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-phenylpropanamide
CID 119828595
3-amino-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)butanamide
CID 119828628
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4,5-trimethoxybenzamide
CID 2382313
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-phenylpentanamide
CID 18291151

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of 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) is N-[1-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2.
What is the InChIKey of N-[1-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is FKTSPUCSPQSFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-15(24-22(30)17-8-5-9-18(12-17)28(31)32)21(29)26-23-25-19-10-11-27(14-20(19)33-23)13-16-6-3-2-4-7-16/h2-9,12,15H,10-11,13-14H2,1H3,(H,24,30)(H,25,26,29).
What are the key properties of N-[1-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 465.54 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 112794436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).