4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid

C16H20F3N3O2S2 — CID 171686496

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(Cc2csc(-c3cccs3)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3S2.C2HF3O2/c1-2-16-5-7-17(8-6-16)10-12-11-19-14(15-12)13-4-3-9-18-13;3-2(4,5)1(6)7/h3-4,9,11H,2,5-8,10H2,1H3;(H,6,7)
InChIKeyOJUPWQZYCWBDDK-UHFFFAOYSA-N
MW407.48 g/mol
LogP3.64
Rot. Bonds4

About 4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid

4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 171686496) has the molecular formula C16H20F3N3O2S2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID171686496
Molecular FormulaC16H20F3N3O2S2
Molecular Weight407.48 g/mol
Exact Mass407.09
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(Cc2csc(-c3cccs3)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3S2.C2HF3O2/c1-2-16-5-7-17(8-6-16)10-12-11-19-14(15-12)13-4-3-9-18-13;3-2(4,5)1(6)7/h3-4,9,11H,2,5-8,10H2,1H3;(H,6,7)
InChIKeyOJUPWQZYCWBDDK-UHFFFAOYSA-N
XLogP3.64
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 154892098
tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate
CID 78903563
1-[1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]ethanol
CID 111113942
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole
CID 51178058
2-thiophen-2-yl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 46807557
N-pentyl-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 87013934
4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-thiophen-2-yl-1,3-thiazole
CID 46563115
(1-methylimidazol-2-yl)-[1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanol
CID 45230799
(2R)-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 119914241
2-thiophen-2-yl-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 46615207
2,2-dimethyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 37274617
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 78903013

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 171686496) is 4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid is CCN1CCN(Cc2csc(-c3cccs3)n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is OJUPWQZYCWBDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S2.C2HF3O2/c1-2-16-5-7-17(8-6-16)10-12-11-19-14(15-12)13-4-3-9-18-13;3-2(4,5)1(6)7/h3-4,9,11H,2,5-8,10H2,1H3;(H,6,7).
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid?
4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 407.48 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171686496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).