N-[4-(2-aminopropyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide

C13H13N5O5S — CID 110832067

IUPACN-[4-(2-aminopropyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
SMILESCC(N)Cc1csc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H13N5O5S/c1-7(14)2-9-6-24-13(15-9)16-12(19)8-3-10(17(20)21)5-11(4-8)18(22)23/h3-7H,2,14H2,1H3,(H,15,16,19)
InChIKeyAAQKSWTXIAGFDI-UHFFFAOYSA-N
MW351.34 g/mol
LogP2.10
Rot. Bonds6

About N-[4-(2-aminopropyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide

N-[4-(2-aminopropyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide (PubChem CID 110832067) has the molecular formula C13H13N5O5S and a molecular weight of 351.34 g/mol. Its IUPAC name is N-[4-(2-aminopropyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[4-(2-aminopropyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
PubChem CID110832067
Molecular FormulaC13H13N5O5S
Molecular Weight351.34 g/mol
Exact Mass351.06
IUPAC NameN-[4-(2-aminopropyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
SMILESCC(N)Cc1csc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H13N5O5S/c1-7(14)2-9-6-24-13(15-9)16-12(19)8-3-10(17(20)21)5-11(4-8)18(22)23/h3-7H,2,14H2,1H3,(H,15,16,19)
InChIKeyAAQKSWTXIAGFDI-UHFFFAOYSA-N
XLogP2.10
TPSA154.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
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

methyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 2679311
N-(4-acetyl-1,3-thiazol-2-yl)-3-fluoro-5-nitrobenzamide
CID 78953289
ethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 32864325
3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate
CID 139080774
4-ethoxy-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 4610723
3-[1-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]-5-nitrobenzoic acid
CID 119185008
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 5167153
ethyl 3-[[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 31490797
methyl 3-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]carbamoyl]-5-nitrobenzoate
CID 42993225
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
2-chloro-5-nitro-N-(4-propan-2-yl-1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 103821297

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminopropyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[4-(2-aminopropyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide (CID 110832067) is N-[4-(2-aminopropyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[4-(2-aminopropyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[4-(2-aminopropyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide is CC(N)Cc1csc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[4-(2-aminopropyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide?
The InChIKey is AAQKSWTXIAGFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5S/c1-7(14)2-9-6-24-13(15-9)16-12(19)8-3-10(17(20)21)5-11(4-8)18(22)23/h3-7H,2,14H2,1H3,(H,15,16,19).
What are the key properties of N-[4-(2-aminopropyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide?
N-[4-(2-aminopropyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide has a molecular weight of 351.34 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminopropyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 110832067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).