4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

C13H12N4O3S — CID 43593216

IUPAC4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
SMILESO=C(Nc1nc2c(s1)CNCC2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N4O3S/c18-12(8-1-3-9(4-2-8)17(19)20)16-13-15-10-5-6-14-7-11(10)21-13/h1-4,14H,5-7H2,(H,15,16,18)
InChIKeyWKBYTXXLCDYMQY-UHFFFAOYSA-N
MW304.33 g/mol
LogP1.95
Rot. Bonds3

About 4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (PubChem CID 43593216) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
PubChem CID43593216
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
SMILESO=C(Nc1nc2c(s1)CNCC2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N4O3S/c18-12(8-1-3-9(4-2-8)17(19)20)16-13-15-10-5-6-14-7-11(10)21-13/h1-4,14H,5-7H2,(H,15,16,18)
InChIKeyWKBYTXXLCDYMQY-UHFFFAOYSA-N
XLogP1.95
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
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

methyl 3-nitro-5-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylcarbamoyl)benzoate
CID 166194824
1-methyl-4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrole-2-carboxamide
CID 43593354
N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrimidine-5-carboxamide
CID 102922199
4-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625358
3-bromo-4-methoxy-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 61033825
N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyridine-2-carboxamide;hydrochloride
CID 71778985
N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)thiadiazole-5-carboxamide
CID 43593229
3-methyl-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)thiophene-2-carboxamide
CID 43593340
2,4-dioxo-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1H-pyrimidine-6-carboxamide
CID 43593297
2,5-dichloro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 43593378
2-methyl-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazole-4-carboxamide
CID 65199010
4-chloro-2-hydroxy-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 43593292

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The IUPAC name of 4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (CID 43593216) is 4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.
What is the SMILES notation for 4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The canonical SMILES for 4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is O=C(Nc1nc2c(s1)CNCC2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The InChIKey is WKBYTXXLCDYMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c18-12(8-1-3-9(4-2-8)17(19)20)16-13-15-10-5-6-14-7-11(10)21-13/h1-4,14H,5-7H2,(H,15,16,18).
What are the key properties of 4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide has a molecular weight of 304.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is sourced from PubChem (CID 43593216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).