1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C14H15F3N4OS — CID 45153933

IUPAC1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC1CCc2nc(NC(=O)c3cc(C(F)(F)F)nn3C)sc2C1
InChIInChI=1S/C14H15F3N4OS/c1-7-3-4-8-10(5-7)23-13(18-8)19-12(22)9-6-11(14(15,16)17)20-21(9)2/h6-7H,3-5H2,1-2H3,(H,18,19,22)
InChIKeyHKGKYRFMVUNVKB-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.27
Rot. Bonds2

About 1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 45153933) has the molecular formula C14H15F3N4OS and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID45153933
Molecular FormulaC14H15F3N4OS
Molecular Weight344.36 g/mol
Exact Mass344.09
IUPAC Name1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC1CCc2nc(NC(=O)c3cc(C(F)(F)F)nn3C)sc2C1
InChIInChI=1S/C14H15F3N4OS/c1-7-3-4-8-10(5-7)23-13(18-8)19-12(22)9-6-11(14(15,16)17)20-21(9)2/h6-7H,3-5H2,1-2H3,(H,18,19,22)
InChIKeyHKGKYRFMVUNVKB-UHFFFAOYSA-N
XLogP3.27
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 45153933) is 1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is CC1CCc2nc(NC(=O)c3cc(C(F)(F)F)nn3C)sc2C1.
What is the InChIKey of 1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HKGKYRFMVUNVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4OS/c1-7-3-4-8-10(5-7)23-13(18-8)19-12(22)9-6-11(14(15,16)17)20-21(9)2/h6-7H,3-5H2,1-2H3,(H,18,19,22).
What are the key properties of 1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 344.36 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 45153933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).