1-[2-tert-butyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one

C40H54N6O2S2 — CID 157356546

IUPAC1-[2-tert-butyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESCC(C)(C)C1CN(c2nccs2)CCN1C(=O)CCc1ccccc1.CC(C)(C)C1CN(c2nccs2)CCN1C(=O)CCc1ccccc1
InChIInChI=1S/2C20H27N3OS/c2*1-20(2,3)17-15-22(19-21-11-14-25-19)12-13-23(17)18(24)10-9-16-7-5-4-6-8-16/h2*4-8,11,14,17H,9-10,12-13,15H2,1-3H3
InChIKeyBIDOMSCTNNHPMI-UHFFFAOYSA-N
MW715.05 g/mol
LogP7.68
Rot. Bonds8

About 1-[2-tert-butyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one

1-[2-tert-butyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 157356546) has the molecular formula C40H54N6O2S2 and a molecular weight of 715.05 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-tert-butyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID157356546
Molecular FormulaC40H54N6O2S2
Molecular Weight715.05 g/mol
Exact Mass714.37
IUPAC Name1-[2-tert-butyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESCC(C)(C)C1CN(c2nccs2)CCN1C(=O)CCc1ccccc1.CC(C)(C)C1CN(c2nccs2)CCN1C(=O)CCc1ccccc1
InChIInChI=1S/2C20H27N3OS/c2*1-20(2,3)17-15-22(19-21-11-14-25-19)12-13-23(17)18(24)10-9-16-7-5-4-6-8-16/h2*4-8,11,14,17H,9-10,12-13,15H2,1-3H3
InChIKeyBIDOMSCTNNHPMI-UHFFFAOYSA-N
XLogP7.68
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.05
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-tert-butyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one (CID 157356546) is 1-[2-tert-butyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-tert-butyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-tert-butyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one is CC(C)(C)C1CN(c2nccs2)CCN1C(=O)CCc1ccccc1.CC(C)(C)C1CN(c2nccs2)CCN1C(=O)CCc1ccccc1.
What is the InChIKey of 1-[2-tert-butyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is BIDOMSCTNNHPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H27N3OS/c2*1-20(2,3)17-15-22(19-21-11-14-25-19)12-13-23(17)18(24)10-9-16-7-5-4-6-8-16/h2*4-8,11,14,17H,9-10,12-13,15H2,1-3H3.
What are the key properties of 1-[2-tert-butyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one?
1-[2-tert-butyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 715.05 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 157356546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).