[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone

C20H27N3OS2 — CID 78902945

IUPAC[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CCN(Cc3csc(C(C)(C)C)n3)CC2)cc1
InChIInChI=1S/C20H27N3OS2/c1-20(2,3)19-21-16(14-26-19)13-22-9-11-23(12-10-22)18(24)15-5-7-17(25-4)8-6-15/h5-8,14H,9-13H2,1-4H3
InChIKeyOHCAJFHJTUNHIR-UHFFFAOYSA-N
MW389.59 g/mol
LogP4.12
Rot. Bonds4

About [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone

[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone (PubChem CID 78902945) has the molecular formula C20H27N3OS2 and a molecular weight of 389.59 g/mol. Its IUPAC name is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
PubChem CID78902945
Molecular FormulaC20H27N3OS2
Molecular Weight389.59 g/mol
Exact Mass389.16
IUPAC Name[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CCN(Cc3csc(C(C)(C)C)n3)CC2)cc1
InChIInChI=1S/C20H27N3OS2/c1-20(2,3)19-21-16(14-26-19)13-22-9-11-23(12-10-22)18(24)15-5-7-17(25-4)8-6-15/h5-8,14H,9-13H2,1-4H3
InChIKeyOHCAJFHJTUNHIR-UHFFFAOYSA-N
XLogP4.12
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 78902937
1,3-benzodioxol-5-yl-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 36949198
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 37377664
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 95752516
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]methanone
CID 95752102
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 119857678
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 43415619
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-cyclopropylethanone
CID 166185003
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95752483
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-ethylpyrazol-3-yl)methanone
CID 95752074
4-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-ol
CID 110931935
6-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 122053303

Frequently Asked Questions

What is the IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone (CID 78902945) is [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)N2CCN(Cc3csc(C(C)(C)C)n3)CC2)cc1.
What is the InChIKey of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is OHCAJFHJTUNHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS2/c1-20(2,3)19-21-16(14-26-19)13-22-9-11-23(12-10-22)18(24)15-5-7-17(25-4)8-6-15/h5-8,14H,9-13H2,1-4H3.
What are the key properties of [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone?
[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 389.59 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 78902945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).