2-(2,2-difluoroethyl)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrazole-3-carboxamide

C15H18F2N4OS — CID 124887812

IUPAC2-(2,2-difluoroethyl)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrazole-3-carboxamide
SMILESCc1nc2c(s1)[C@H](N(C)C(=O)c1ccnn1CC(F)F)CCC2
InChIInChI=1S/C15H18F2N4OS/c1-9-19-10-4-3-5-11(14(10)23-9)20(2)15(22)12-6-7-18-21(12)8-13(16)17/h6-7,11,13H,3-5,8H2,1-2H3/t11-/m1/s1
InChIKeyFJLUSGWSHQAJLJ-LLVKDONJSA-N
MW340.40 g/mol
LogP3.06
Rot. Bonds4

About 2-(2,2-difluoroethyl)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrazole-3-carboxamide

2-(2,2-difluoroethyl)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrazole-3-carboxamide (PubChem CID 124887812) has the molecular formula C15H18F2N4OS and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrazole-3-carboxamide
PubChem CID124887812
Molecular FormulaC15H18F2N4OS
Molecular Weight340.40 g/mol
Exact Mass340.12
IUPAC Name2-(2,2-difluoroethyl)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrazole-3-carboxamide
SMILESCc1nc2c(s1)[C@H](N(C)C(=O)c1ccnn1CC(F)F)CCC2
InChIInChI=1S/C15H18F2N4OS/c1-9-19-10-4-3-5-11(14(10)23-9)20(2)15(22)12-6-7-18-21(12)8-13(16)17/h6-7,11,13H,3-5,8H2,1-2H3/t11-/m1/s1
InChIKeyFJLUSGWSHQAJLJ-LLVKDONJSA-N
XLogP3.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrazole-3-carboxamide?
The IUPAC name of 2-(2,2-difluoroethyl)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrazole-3-carboxamide (CID 124887812) is 2-(2,2-difluoroethyl)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-(2,2-difluoroethyl)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrazole-3-carboxamide?
The canonical SMILES for 2-(2,2-difluoroethyl)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrazole-3-carboxamide is Cc1nc2c(s1)[C@H](N(C)C(=O)c1ccnn1CC(F)F)CCC2.
What is the InChIKey of 2-(2,2-difluoroethyl)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrazole-3-carboxamide?
The InChIKey is FJLUSGWSHQAJLJ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18F2N4OS/c1-9-19-10-4-3-5-11(14(10)23-9)20(2)15(22)12-6-7-18-21(12)8-13(16)17/h6-7,11,13H,3-5,8H2,1-2H3/t11-/m1/s1.
What are the key properties of 2-(2,2-difluoroethyl)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrazole-3-carboxamide?
2-(2,2-difluoroethyl)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrazole-3-carboxamide has a molecular weight of 340.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)-N-methyl-N-[(7R)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 124887812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).