N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C13H13F3N4OS — CID 9440692

IUPACN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C13H13F3N4OS/c14-13(15,16)10-5-6-20(19-10)7-11(21)18-12-17-8-3-1-2-4-9(8)22-12/h5-6H,1-4,7H2,(H,17,18,21)
InChIKeyQLNDHWJLUMTTIL-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.88
Rot. Bonds3

About N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 9440692) has the molecular formula C13H13F3N4OS and a molecular weight of 330.34 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID9440692
Molecular FormulaC13H13F3N4OS
Molecular Weight330.34 g/mol
Exact Mass330.08
IUPAC NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C13H13F3N4OS/c14-13(15,16)10-5-6-20(19-10)7-11(21)18-12-17-8-3-1-2-4-9(8)22-12/h5-6H,1-4,7H2,(H,17,18,21)
InChIKeyQLNDHWJLUMTTIL-UHFFFAOYSA-N
XLogP2.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 72153908
N-(5-methyl-1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 45147779
1-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 25284653
2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-1,3-thiazol-2-ylacetamide
CID 843409
N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 8762702
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 30278540
(2S)-2-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 95761897
2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 5143326
N-(4-methyl-1,3-thiazol-2-yl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 19579726
2-[5-(Trifluoromethyl)pyrazol-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 21596732
2-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 46980855
N-(4-methyl-1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2438932

Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 9440692) is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is QLNDHWJLUMTTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4OS/c14-13(15,16)10-5-6-20(19-10)7-11(21)18-12-17-8-3-1-2-4-9(8)22-12/h5-6H,1-4,7H2,(H,17,18,21).
What are the key properties of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 330.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 9440692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).