4-amino-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide

C16H13N5O3S — CID 31154743

IUPAC4-amino-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
SMILESCc1nc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)sc1-c1ccccn1
InChIInChI=1S/C16H13N5O3S/c1-9-14(12-4-2-3-7-18-12)25-16(19-9)20-15(22)10-5-6-11(17)13(8-10)21(23)24/h2-8H,17H2,1H3,(H,19,20,22)
InChIKeyTUNYLRQYILXRBM-UHFFFAOYSA-N
MW355.38 g/mol
LogP3.26
Rot. Bonds4

About 4-amino-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide

4-amino-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide (PubChem CID 31154743) has the molecular formula C16H13N5O3S and a molecular weight of 355.38 g/mol. Its IUPAC name is 4-amino-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
PubChem CID31154743
Molecular FormulaC16H13N5O3S
Molecular Weight355.38 g/mol
Exact Mass355.07
IUPAC Name4-amino-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
SMILESCc1nc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)sc1-c1ccccn1
InChIInChI=1S/C16H13N5O3S/c1-9-14(12-4-2-3-7-18-12)25-16(19-9)20-15(22)10-5-6-11(17)13(8-10)21(23)24/h2-8H,17H2,1H3,(H,19,20,22)
InChIKeyTUNYLRQYILXRBM-UHFFFAOYSA-N
XLogP3.26
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 31519461
4-methoxy-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 31154800
6-methyl-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 31519632
4-(dimethylamino)-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 31155104
4-amino-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-nitrobenzamide
CID 115661232
3-methoxy-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-4-propan-2-yloxybenzamide
CID 46511812
N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-4-propan-2-yloxybenzamide
CID 31154524
3-(difluoromethoxy)-4-methoxy-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 46493268
4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 43004313
3-(diethylsulfamoyl)-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 31154870
2,6-difluoro-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 31171489
4-[(4-fluorophenyl)sulfonylamino]-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 31157378

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-amino-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide (CID 31154743) is 4-amino-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide is Cc1nc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)sc1-c1ccccn1.
What is the InChIKey of 4-amino-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The InChIKey is TUNYLRQYILXRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S/c1-9-14(12-4-2-3-7-18-12)25-16(19-9)20-15(22)10-5-6-11(17)13(8-10)21(23)24/h2-8H,17H2,1H3,(H,19,20,22).
What are the key properties of 4-amino-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide?
4-amino-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide has a molecular weight of 355.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 31154743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).