1-[4-(6-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one

C26H27N3O3S — CID 16649042

IUPAC1-[4-(6-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
SMILESCOc1ccc2c(N3CCN(C(=O)CCc4ccc(-c5ccc(C)cc5)o4)CC3)nsc2c1
InChIInChI=1S/C26H27N3O3S/c1-18-3-5-19(6-4-18)23-11-8-20(32-23)9-12-25(30)28-13-15-29(16-14-28)26-22-10-7-21(31-2)17-24(22)33-27-26/h3-8,10-11,17H,9,12-16H2,1-2H3
InChIKeyUHELDQXUMYAPEO-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.15
Rot. Bonds6

About 1-[4-(6-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one

1-[4-(6-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one (PubChem CID 16649042) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 1-[4-(6-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(6-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
PubChem CID16649042
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name1-[4-(6-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one
SMILESCOc1ccc2c(N3CCN(C(=O)CCc4ccc(-c5ccc(C)cc5)o4)CC3)nsc2c1
InChIInChI=1S/C26H27N3O3S/c1-18-3-5-19(6-4-18)23-11-8-20(32-23)9-12-25(30)28-13-15-29(16-14-28)26-22-10-7-21(31-2)17-24(22)33-27-26/h3-8,10-11,17H,9,12-16H2,1-2H3
InChIKeyUHELDQXUMYAPEO-UHFFFAOYSA-N
XLogP5.15
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one?
The IUPAC name of 1-[4-(6-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one (CID 16649042) is 1-[4-(6-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one.
What is the SMILES notation for 1-[4-(6-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one?
The canonical SMILES for 1-[4-(6-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one is COc1ccc2c(N3CCN(C(=O)CCc4ccc(-c5ccc(C)cc5)o4)CC3)nsc2c1.
What is the InChIKey of 1-[4-(6-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one?
The InChIKey is UHELDQXUMYAPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-18-3-5-19(6-4-18)23-11-8-20(32-23)9-12-25(30)28-13-15-29(16-14-28)26-22-10-7-21(31-2)17-24(22)33-27-26/h3-8,10-11,17H,9,12-16H2,1-2H3.
What are the key properties of 1-[4-(6-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one?
1-[4-(6-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one has a molecular weight of 461.59 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]-3-[5-(4-methylphenyl)furan-2-yl]propan-1-one is sourced from PubChem (CID 16649042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).