N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide

C16H17N5O3S — CID 19553474

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1nc2ccc(C)cc2s1)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C16H17N5O3S/c1-4-12(20-10(3)8-14(19-20)21(23)24)15(22)18-16-17-11-6-5-9(2)7-13(11)25-16/h5-8,12H,4H2,1-3H3,(H,17,18,22)
InChIKeyNNKDGNRUGIOQRZ-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.61
Rot. Bonds5

About N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide

N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 19553474) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID19553474
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCCC(C(=O)Nc1nc2ccc(C)cc2s1)n1nc([N+](=O)[O-])cc1C
InChIInChI=1S/C16H17N5O3S/c1-4-12(20-10(3)8-14(19-20)21(23)24)15(22)18-16-17-11-6-5-9(2)7-13(11)25-16/h5-8,12H,4H2,1-3H3,(H,17,18,22)
InChIKeyNNKDGNRUGIOQRZ-UHFFFAOYSA-N
XLogP3.61
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
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-(2-fluoro-5-methylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553458
(2S)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 681042
N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553510
(2S)-2-(5-methyl-3-nitropyrazol-1-yl)butanehydrazide
CID 7026070
N-(1-ethyl-5-methylpyrazol-4-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553584
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420023
2-(5-methyl-3-nitropyrazol-1-yl)-N-[(1-methylpyrazol-3-yl)methyl]butanamide
CID 19330957
N-[2-(diethylamino)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553643
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19529358
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553492
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 19549628
N-(3-methoxypropyl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 19553640

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 19553474) is N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide is CCC(C(=O)Nc1nc2ccc(C)cc2s1)n1nc([N+](=O)[O-])cc1C.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is NNKDGNRUGIOQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S/c1-4-12(20-10(3)8-14(19-20)21(23)24)15(22)18-16-17-11-6-5-9(2)7-13(11)25-16/h5-8,12H,4H2,1-3H3,(H,17,18,22).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 359.41 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-2-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 19553474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).