3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one

C20H27N3OS — CID 110648650

IUPAC3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCC(C)(C)c1csc(CCC(=O)N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C20H27N3OS/c1-20(2,3)17-15-25-18(21-17)9-10-19(24)23-13-11-22(12-14-23)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3
InChIKeyDXXRZUJTCJDVFB-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.72
Rot. Bonds4

About 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one

3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 110648650) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID110648650
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCC(C)(C)c1csc(CCC(=O)N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C20H27N3OS/c1-20(2,3)17-15-25-18(21-17)9-10-19(24)23-13-11-22(12-14-23)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3
InChIKeyDXXRZUJTCJDVFB-UHFFFAOYSA-N
XLogP3.72
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
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N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
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1-(4-phenylpiperazin-1-yl)-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)propan-1-one
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1-(4-phenylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)propan-1-one
CID 56687363
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one
CID 110412266
1-(4-phenylpiperazin-1-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)propan-1-one
CID 110330015
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1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
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1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-(4-methyl-1,3-thiazol-2-yl)butan-1-one
CID 154756230
6-bromo-1-(4-tert-butyl-1,3-thiazol-2-yl)hexan-3-one
CID 106798825
1-(4-phenylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110853162
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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 110648650) is 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one is CC(C)(C)c1csc(CCC(=O)N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is DXXRZUJTCJDVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-20(2,3)17-15-25-18(21-17)9-10-19(24)23-13-11-22(12-14-23)16-7-5-4-6-8-16/h4-8,15H,9-14H2,1-3H3.
What are the key properties of 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one?
3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 357.52 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 110648650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).