4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]benzamide

C24H30F3N5O2S — CID 11670685

IUPAC4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]benzamide
SMILESCN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC(F)(F)F)CCCCC4)cc3)cs2)CC1
InChIInChI=1S/C24H30F3N5O2S/c1-31-11-13-32(14-12-31)22-29-19(15-35-22)17-5-7-18(8-6-17)20(33)30-23(9-3-2-4-10-23)21(34)28-16-24(25,26)27/h5-8,15H,2-4,9-14,16H2,1H3,(H,28,34)(H,30,33)
InChIKeyOPPAJAHIIRKXDZ-UHFFFAOYSA-N
MW509.60 g/mol
LogP3.67
Rot. Bonds6

About 4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]benzamide

4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]benzamide (PubChem CID 11670685) has the molecular formula C24H30F3N5O2S and a molecular weight of 509.60 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]benzamide
PubChem CID11670685
Molecular FormulaC24H30F3N5O2S
Molecular Weight509.60 g/mol
Exact Mass509.21
IUPAC Name4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]benzamide
SMILESCN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC(F)(F)F)CCCCC4)cc3)cs2)CC1
InChIInChI=1S/C24H30F3N5O2S/c1-31-11-13-32(14-12-31)22-29-19(15-35-22)17-5-7-18(8-6-17)20(33)30-23(9-3-2-4-10-23)21(34)28-16-24(25,26)27/h5-8,15H,2-4,9-14,16H2,1H3,(H,28,34)(H,30,33)
InChIKeyOPPAJAHIIRKXDZ-UHFFFAOYSA-N
XLogP3.67
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]benzamide?
The IUPAC name of 4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]benzamide (CID 11670685) is 4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]benzamide.
What is the SMILES notation for 4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]benzamide?
The canonical SMILES for 4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]benzamide is CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC(F)(F)F)CCCCC4)cc3)cs2)CC1.
What is the InChIKey of 4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]benzamide?
The InChIKey is OPPAJAHIIRKXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O2S/c1-31-11-13-32(14-12-31)22-29-19(15-35-22)17-5-7-18(8-6-17)20(33)30-23(9-3-2-4-10-23)21(34)28-16-24(25,26)27/h5-8,15H,2-4,9-14,16H2,1H3,(H,28,34)(H,30,33).
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]benzamide?
4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]benzamide has a molecular weight of 509.60 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]benzamide is sourced from PubChem (CID 11670685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).