1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one

C20H25N5OS — CID 46970094

IUPAC1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one
SMILESCCc1nccn1CC(C)C(=O)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C20H25N5OS/c1-3-18-21-8-9-25(18)14-15(2)20(26)24-12-10-23(11-13-24)19-16-6-4-5-7-17(16)27-22-19/h4-9,15H,3,10-14H2,1-2H3
InChIKeyFKRPXNWMZVOUOB-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.04
Rot. Bonds5

About 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one

1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one (PubChem CID 46970094) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one
PubChem CID46970094
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one
SMILESCCc1nccn1CC(C)C(=O)N1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C20H25N5OS/c1-3-18-21-8-9-25(18)14-15(2)20(26)24-12-10-23(11-13-24)19-16-6-4-5-7-17(16)27-22-19/h4-9,15H,3,10-14H2,1-2H3
InChIKeyFKRPXNWMZVOUOB-UHFFFAOYSA-N
XLogP3.04
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one?
The IUPAC name of 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one (CID 46970094) is 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one is CCc1nccn1CC(C)C(=O)N1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one?
The InChIKey is FKRPXNWMZVOUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-3-18-21-8-9-25(18)14-15(2)20(26)24-12-10-23(11-13-24)19-16-6-4-5-7-17(16)27-22-19/h4-9,15H,3,10-14H2,1-2H3.
What are the key properties of 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one?
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one has a molecular weight of 383.52 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(2-ethylimidazol-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 46970094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).