2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone

C20H26F2N4OS — CID 139009498

IUPAC2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCCC(c2nc3c(s2)CCCC3)C1
InChIInChI=1S/C20H26F2N4OS/c1-12-15(13(2)26(24-12)20(21)22)10-18(27)25-9-5-6-14(11-25)19-23-16-7-3-4-8-17(16)28-19/h14,20H,3-11H2,1-2H3
InChIKeyCHFBWZHTBASRKQ-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.18
Rot. Bonds4

About 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone

2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone (PubChem CID 139009498) has the molecular formula C20H26F2N4OS and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
PubChem CID139009498
Molecular FormulaC20H26F2N4OS
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCCC(c2nc3c(s2)CCCC3)C1
InChIInChI=1S/C20H26F2N4OS/c1-12-15(13(2)26(24-12)20(21)22)10-18(27)25-9-5-6-14(11-25)19-23-16-7-3-4-8-17(16)28-19/h14,20H,3-11H2,1-2H3
InChIKeyCHFBWZHTBASRKQ-UHFFFAOYSA-N
XLogP4.18
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone (CID 139009498) is 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone is Cc1nn(C(F)F)c(C)c1CC(=O)N1CCCC(c2nc3c(s2)CCCC3)C1.
What is the InChIKey of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone?
The InChIKey is CHFBWZHTBASRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4OS/c1-12-15(13(2)26(24-12)20(21)22)10-18(27)25-9-5-6-14(11-25)19-23-16-7-3-4-8-17(16)28-19/h14,20H,3-11H2,1-2H3.
What are the key properties of 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone?
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone has a molecular weight of 408.52 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 139009498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).