(4-aminopyrazol-1-yl)-[4-[[4-(1,3-benzothiazol-2-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;ethane

C25H27F3N6OS — CID 145316171

IUPAC(4-aminopyrazol-1-yl)-[4-[[4-(1,3-benzothiazol-2-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;ethane
SMILESCC.Nc1cnn(C(=O)N2CCN(Cc3ccc(-c4nc5ccccc5s4)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C23H21F3N6OS.C2H6/c24-23(25,26)18-11-15(21-29-19-3-1-2-4-20(19)34-21)5-6-16(18)13-30-7-9-31(10-8-30)22(33)32-14-17(27)12-28-32;1-2/h1-6,11-12,14H,7-10,13,27H2;1-2H3
InChIKeyTWVLQKGQAWDVRI-UHFFFAOYSA-N
MW516.59 g/mol
LogP5.57
Rot. Bonds3

About (4-aminopyrazol-1-yl)-[4-[[4-(1,3-benzothiazol-2-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;ethane

(4-aminopyrazol-1-yl)-[4-[[4-(1,3-benzothiazol-2-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;ethane (PubChem CID 145316171) has the molecular formula C25H27F3N6OS and a molecular weight of 516.59 g/mol. Its IUPAC name is (4-aminopyrazol-1-yl)-[4-[[4-(1,3-benzothiazol-2-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;ethane.

Molecular Properties

Compound Name(4-aminopyrazol-1-yl)-[4-[[4-(1,3-benzothiazol-2-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;ethane
PubChem CID145316171
Molecular FormulaC25H27F3N6OS
Molecular Weight516.59 g/mol
Exact Mass516.19
IUPAC Name(4-aminopyrazol-1-yl)-[4-[[4-(1,3-benzothiazol-2-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;ethane
SMILESCC.Nc1cnn(C(=O)N2CCN(Cc3ccc(-c4nc5ccccc5s4)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C23H21F3N6OS.C2H6/c24-23(25,26)18-11-15(21-29-19-3-1-2-4-20(19)34-21)5-6-16(18)13-30-7-9-31(10-8-30)22(33)32-14-17(27)12-28-32;1-2/h1-6,11-12,14H,7-10,13,27H2;1-2H3
InChIKeyTWVLQKGQAWDVRI-UHFFFAOYSA-N
XLogP5.57
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methylpyrazol-1-yl)-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 130187640
[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-pyrimidin-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 158717245
(4-aminopyrazol-1-yl)-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 145316160
(4-aminopyrazol-1-yl)-[4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 145316065
4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 163742749
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
(4-aminopyrazol-1-yl)-[4-[(4-ethynylphenyl)methyl]piperazin-1-yl]methanone
CID 145315981
[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride
CID 174521766
[4-[[3-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 130187567
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
1-[4-[[2-hydroxy-4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 121245273
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone
CID 8797033

Frequently Asked Questions

What is the IUPAC name of (4-aminopyrazol-1-yl)-[4-[[4-(1,3-benzothiazol-2-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;ethane?
The IUPAC name of (4-aminopyrazol-1-yl)-[4-[[4-(1,3-benzothiazol-2-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;ethane (CID 145316171) is (4-aminopyrazol-1-yl)-[4-[[4-(1,3-benzothiazol-2-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;ethane.
What is the SMILES notation for (4-aminopyrazol-1-yl)-[4-[[4-(1,3-benzothiazol-2-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;ethane?
The canonical SMILES for (4-aminopyrazol-1-yl)-[4-[[4-(1,3-benzothiazol-2-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;ethane is CC.Nc1cnn(C(=O)N2CCN(Cc3ccc(-c4nc5ccccc5s4)cc3C(F)(F)F)CC2)c1.
What is the InChIKey of (4-aminopyrazol-1-yl)-[4-[[4-(1,3-benzothiazol-2-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;ethane?
The InChIKey is TWVLQKGQAWDVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6OS.C2H6/c24-23(25,26)18-11-15(21-29-19-3-1-2-4-20(19)34-21)5-6-16(18)13-30-7-9-31(10-8-30)22(33)32-14-17(27)12-28-32;1-2/h1-6,11-12,14H,7-10,13,27H2;1-2H3.
What are the key properties of (4-aminopyrazol-1-yl)-[4-[[4-(1,3-benzothiazol-2-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;ethane?
(4-aminopyrazol-1-yl)-[4-[[4-(1,3-benzothiazol-2-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;ethane has a molecular weight of 516.59 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopyrazol-1-yl)-[4-[[4-(1,3-benzothiazol-2-yl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;ethane is sourced from PubChem (CID 145316171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).