[4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone

C25H28ClN3O2S — CID 68843517

IUPAC[4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone
SMILESCC(C)(C)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)s2)C(COc2cccnc2)C1
InChIInChI=1S/C25H28ClN3O2S/c1-25(2,3)28-13-14-29(18(16-28)17-31-19-7-6-12-27-15-19)24(30)23-11-10-22(32-23)20-8-4-5-9-21(20)26/h4-12,15,18H,13-14,16-17H2,1-3H3
InChIKeyRAMPMSFOOAZNGF-UHFFFAOYSA-N
MW470.04 g/mol
LogP5.47
Rot. Bonds5

About [4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone

[4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone (PubChem CID 68843517) has the molecular formula C25H28ClN3O2S and a molecular weight of 470.04 g/mol. Its IUPAC name is [4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone
PubChem CID68843517
Molecular FormulaC25H28ClN3O2S
Molecular Weight470.04 g/mol
Exact Mass469.16
IUPAC Name[4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone
SMILESCC(C)(C)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)s2)C(COc2cccnc2)C1
InChIInChI=1S/C25H28ClN3O2S/c1-25(2,3)28-13-14-29(18(16-28)17-31-19-7-6-12-27-15-19)24(30)23-11-10-22(32-23)20-8-4-5-9-21(20)26/h4-12,15,18H,13-14,16-17H2,1-3H3
InChIKeyRAMPMSFOOAZNGF-UHFFFAOYSA-N
XLogP5.47
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.04
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone with MolForge

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Related Compounds

tert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 131728859
[5-(3-chlorophenyl)thiophen-2-yl]-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66796476
(5-phenylthiophen-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 66796546
(2-chlorophenyl) 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate
CID 24878113
(2-phenyl-1,3-thiazol-4-yl)-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]methanone
CID 159745251
4-carbamothioyl-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylic acid
CID 87597495
4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride
CID 158847293
4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate
CID 89313286
(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperidin-1-yl]methanone
CID 158213092
benzyl 2-(pyridin-3-yloxymethyl)piperidine-1-carboxylate
CID 147274685
tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 161075955
tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 162002772

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone?
The IUPAC name of [4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone (CID 68843517) is [4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone.
What is the SMILES notation for [4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone?
The canonical SMILES for [4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone is CC(C)(C)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)s2)C(COc2cccnc2)C1.
What is the InChIKey of [4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone?
The InChIKey is RAMPMSFOOAZNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2S/c1-25(2,3)28-13-14-29(18(16-28)17-31-19-7-6-12-27-15-19)24(30)23-11-10-22(32-23)20-8-4-5-9-21(20)26/h4-12,15,18H,13-14,16-17H2,1-3H3.
What are the key properties of [4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone?
[4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone has a molecular weight of 470.04 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(pyridin-3-yloxymethyl)piperazin-1-yl]-[5-(2-chlorophenyl)thiophen-2-yl]methanone is sourced from PubChem (CID 68843517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).