[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone

C18H19N3O2S — CID 7539918

IUPAC[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1ccc(C)c2sc(N3CCN(C(=O)c4ccco4)CC3)nc12
InChIInChI=1S/C18H19N3O2S/c1-12-5-6-13(2)16-15(12)19-18(24-16)21-9-7-20(8-10-21)17(22)14-4-3-11-23-14/h3-6,11H,7-10H2,1-2H3
InChIKeyCCGHOURVBGXJHR-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.47
Rot. Bonds2

About [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone

[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 7539918) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID7539918
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCc1ccc(C)c2sc(N3CCN(C(=O)c4ccco4)CC3)nc12
InChIInChI=1S/C18H19N3O2S/c1-12-5-6-13(2)16-15(12)19-18(24-16)21-9-7-20(8-10-21)17(22)14-4-3-11-23-14/h3-6,11H,7-10H2,1-2H3
InChIKeyCCGHOURVBGXJHR-UHFFFAOYSA-N
XLogP3.47
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone (CID 7539918) is [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone is Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccco4)CC3)nc12.
What is the InChIKey of [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is CCGHOURVBGXJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-12-5-6-13(2)16-15(12)19-18(24-16)21-9-7-20(8-10-21)17(22)14-4-3-11-23-14/h3-6,11H,7-10H2,1-2H3.
What are the key properties of [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone?
[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 341.44 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 7539918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).