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

C20H18F4N4OS — CID 112837682

IUPACN-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCC1CCc2nc(NC(=O)c3cnn(-c4ccccc4F)c3C(F)(F)F)sc2C1
InChIInChI=1S/C20H18F4N4OS/c1-2-11-7-8-14-16(9-11)30-19(26-14)27-18(29)12-10-25-28(17(12)20(22,23)24)15-6-4-3-5-13(15)21/h3-6,10-11H,2,7-9H2,1H3,(H,26,27,29)
InChIKeySYESCTOTVSKDMF-UHFFFAOYSA-N
MW438.45 g/mol
LogP5.25
Rot. Bonds4

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

N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 112837682) has the molecular formula C20H18F4N4OS and a molecular weight of 438.45 g/mol. Its IUPAC name is N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID112837682
Molecular FormulaC20H18F4N4OS
Molecular Weight438.45 g/mol
Exact Mass438.11
IUPAC NameN-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCC1CCc2nc(NC(=O)c3cnn(-c4ccccc4F)c3C(F)(F)F)sc2C1
InChIInChI=1S/C20H18F4N4OS/c1-2-11-7-8-14-16(9-11)30-19(26-14)27-18(29)12-10-25-28(17(12)20(22,23)24)15-6-4-3-5-13(15)21/h3-6,10-11H,2,7-9H2,1H3,(H,26,27,29)
InChIKeySYESCTOTVSKDMF-UHFFFAOYSA-N
XLogP5.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 112837682) is N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CCC1CCc2nc(NC(=O)c3cnn(-c4ccccc4F)c3C(F)(F)F)sc2C1.
What is the InChIKey of N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SYESCTOTVSKDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4OS/c1-2-11-7-8-14-16(9-11)30-19(26-14)27-18(29)12-10-25-28(17(12)20(22,23)24)15-6-4-3-5-13(15)21/h3-6,10-11H,2,7-9H2,1H3,(H,26,27,29).
What are the key properties of N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 438.45 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 112837682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).