N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C15H13F2N5O4S — CID 19515829

IUPACN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2nc3ccc(OC(F)F)cc3s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H13F2N5O4S/c1-7-13(22(24)25)8(2)21(20-7)6-12(23)19-15-18-10-4-3-9(26-14(16)17)5-11(10)27-15/h3-5,14H,6H2,1-2H3,(H,18,19,23)
InChIKeyFBMIQOXKYCXLBT-UHFFFAOYSA-N
MW397.36 g/mol
LogP3.26
Rot. Bonds6

About N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 19515829) has the molecular formula C15H13F2N5O4S and a molecular weight of 397.36 g/mol. Its IUPAC name is N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID19515829
Molecular FormulaC15H13F2N5O4S
Molecular Weight397.36 g/mol
Exact Mass397.07
IUPAC NameN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2nc3ccc(OC(F)F)cc3s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H13F2N5O4S/c1-7-13(22(24)25)8(2)21(20-7)6-12(23)19-15-18-10-4-3-9(26-14(16)17)5-11(10)27-15/h3-5,14H,6H2,1-2H3,(H,18,19,23)
InChIKeyFBMIQOXKYCXLBT-UHFFFAOYSA-N
XLogP3.26
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
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

N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530051
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 19525630
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19529358
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263168
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476515
N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557852
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 2528589
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 19549628
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19523374
N-(1,3-benzothiazol-2-yl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetamide
CID 5302441
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 4866541
N-[4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide
CID 75400777

Frequently Asked Questions

What is the IUPAC name of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 19515829) is N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2nc3ccc(OC(F)F)cc3s2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is FBMIQOXKYCXLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5O4S/c1-7-13(22(24)25)8(2)21(20-7)6-12(23)19-15-18-10-4-3-9(26-14(16)17)5-11(10)27-15/h3-5,14H,6H2,1-2H3,(H,18,19,23).
What are the key properties of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 397.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19515829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).