N'-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]oxamide

C16H19F2N5O2S — CID 167848527

IUPACN'-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]oxamide
SMILESCC1CCc2nc(CNC(=O)C(=O)Nc3cn(C)nc3C(F)F)sc2C1
InChIInChI=1S/C16H19F2N5O2S/c1-8-3-4-9-11(5-8)26-12(20-9)6-19-15(24)16(25)21-10-7-23(2)22-13(10)14(17)18/h7-8,14H,3-6H2,1-2H3,(H,19,24)(H,21,25)
InChIKeyAVTXRJGBLDTUFT-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.19
Rot. Bonds4

About N'-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]oxamide

N'-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]oxamide (PubChem CID 167848527) has the molecular formula C16H19F2N5O2S and a molecular weight of 383.42 g/mol. Its IUPAC name is N'-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]oxamide
PubChem CID167848527
Molecular FormulaC16H19F2N5O2S
Molecular Weight383.42 g/mol
Exact Mass383.12
IUPAC NameN'-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]oxamide
SMILESCC1CCc2nc(CNC(=O)C(=O)Nc3cn(C)nc3C(F)F)sc2C1
InChIInChI=1S/C16H19F2N5O2S/c1-8-3-4-9-11(5-8)26-12(20-9)6-19-15(24)16(25)21-10-7-23(2)22-13(10)14(17)18/h7-8,14H,3-6H2,1-2H3,(H,19,24)(H,21,25)
InChIKeyAVTXRJGBLDTUFT-UHFFFAOYSA-N
XLogP2.19
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]oxamide?
The IUPAC name of N'-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]oxamide (CID 167848527) is N'-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]oxamide.
What is the SMILES notation for N'-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]oxamide?
The canonical SMILES for N'-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]oxamide is CC1CCc2nc(CNC(=O)C(=O)Nc3cn(C)nc3C(F)F)sc2C1.
What is the InChIKey of N'-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]oxamide?
The InChIKey is AVTXRJGBLDTUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O2S/c1-8-3-4-9-11(5-8)26-12(20-9)6-19-15(24)16(25)21-10-7-23(2)22-13(10)14(17)18/h7-8,14H,3-6H2,1-2H3,(H,19,24)(H,21,25).
What are the key properties of N'-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]oxamide?
N'-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]oxamide has a molecular weight of 383.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]oxamide is sourced from PubChem (CID 167848527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).