N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide

C21H23F3N4O2S — CID 45487304

IUPACN-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCCC1CC1)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C21H23F3N4O2S/c22-21(23,24)16-4-2-1-3-15(16)19(30)27-9-11-28(12-10-27)20-26-13-17(31-20)18(29)25-8-7-14-5-6-14/h1-4,13-14H,5-12H2,(H,25,29)
InChIKeyRPADJYKPZDPTIU-UHFFFAOYSA-N
MW452.50 g/mol
LogP3.65
Rot. Bonds6

About N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide

N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 45487304) has the molecular formula C21H23F3N4O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID45487304
Molecular FormulaC21H23F3N4O2S
Molecular Weight452.50 g/mol
Exact Mass452.15
IUPAC NameN-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCCC1CC1)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C21H23F3N4O2S/c22-21(23,24)16-4-2-1-3-15(16)19(30)27-9-11-28(12-10-27)20-26-13-17(31-20)18(29)25-8-7-14-5-6-14/h1-4,13-14H,5-12H2,(H,25,29)
InChIKeyRPADJYKPZDPTIU-UHFFFAOYSA-N
XLogP3.65
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide (CID 45487304) is N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide is O=C(NCCC1CC1)c1cnc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1.
What is the InChIKey of N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is RPADJYKPZDPTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2S/c22-21(23,24)16-4-2-1-3-15(16)19(30)27-9-11-28(12-10-27)20-26-13-17(31-20)18(29)25-8-7-14-5-6-14/h1-4,13-14H,5-12H2,(H,25,29).
What are the key properties of N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide?
N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 452.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylethyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 45487304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).