2,4-difluoro-N-[4-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]cyclohexa-1,5-dien-1-yl]benzamide

C22H23F2N3OS — CID 91396774

IUPAC2,4-difluoro-N-[4-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]cyclohexa-1,5-dien-1-yl]benzamide
SMILESCC1CCN(c2nccs2)CC1C1C=CC(NC(=O)c2ccc(F)cc2F)=CC1
InChIInChI=1S/C22H23F2N3OS/c1-14-8-10-27(22-25-9-11-29-22)13-19(14)15-2-5-17(6-3-15)26-21(28)18-7-4-16(23)12-20(18)24/h2,4-7,9,11-12,14-15,19H,3,8,10,13H2,1H3,(H,26,28)
InChIKeyCTMJBZHKGDIPTL-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.77
Rot. Bonds4

About 2,4-difluoro-N-[4-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]cyclohexa-1,5-dien-1-yl]benzamide

2,4-difluoro-N-[4-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]cyclohexa-1,5-dien-1-yl]benzamide (PubChem CID 91396774) has the molecular formula C22H23F2N3OS and a molecular weight of 415.51 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]cyclohexa-1,5-dien-1-yl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]cyclohexa-1,5-dien-1-yl]benzamide
PubChem CID91396774
Molecular FormulaC22H23F2N3OS
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name2,4-difluoro-N-[4-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]cyclohexa-1,5-dien-1-yl]benzamide
SMILESCC1CCN(c2nccs2)CC1C1C=CC(NC(=O)c2ccc(F)cc2F)=CC1
InChIInChI=1S/C22H23F2N3OS/c1-14-8-10-27(22-25-9-11-29-22)13-19(14)15-2-5-17(6-3-15)26-21(28)18-7-4-16(23)12-20(18)24/h2,4-7,9,11-12,14-15,19H,3,8,10,13H2,1H3,(H,26,28)
InChIKeyCTMJBZHKGDIPTL-UHFFFAOYSA-N
XLogP4.77
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]cyclohexa-1,5-dien-1-yl]benzamide?
The IUPAC name of 2,4-difluoro-N-[4-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]cyclohexa-1,5-dien-1-yl]benzamide (CID 91396774) is 2,4-difluoro-N-[4-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]cyclohexa-1,5-dien-1-yl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[4-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]cyclohexa-1,5-dien-1-yl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[4-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]cyclohexa-1,5-dien-1-yl]benzamide is CC1CCN(c2nccs2)CC1C1C=CC(NC(=O)c2ccc(F)cc2F)=CC1.
What is the InChIKey of 2,4-difluoro-N-[4-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]cyclohexa-1,5-dien-1-yl]benzamide?
The InChIKey is CTMJBZHKGDIPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3OS/c1-14-8-10-27(22-25-9-11-29-22)13-19(14)15-2-5-17(6-3-15)26-21(28)18-7-4-16(23)12-20(18)24/h2,4-7,9,11-12,14-15,19H,3,8,10,13H2,1H3,(H,26,28).
What are the key properties of 2,4-difluoro-N-[4-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]cyclohexa-1,5-dien-1-yl]benzamide?
2,4-difluoro-N-[4-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]cyclohexa-1,5-dien-1-yl]benzamide has a molecular weight of 415.51 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-[4-methyl-1-(1,3-thiazol-2-yl)piperidin-3-yl]cyclohexa-1,5-dien-1-yl]benzamide is sourced from PubChem (CID 91396774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).