[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone

C23H23N3O3S — CID 9208256

IUPAC[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
SMILESCOCc1c(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)oc2ccccc12
InChIInChI=1S/C23H23N3O3S/c1-28-15-17-16-6-2-4-8-19(16)29-22(17)23(27)26-12-10-25(11-13-26)14-21-24-18-7-3-5-9-20(18)30-21/h2-9H,10-15H2,1H3
InChIKeyLDJLTBBLSZYSNO-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.15
Rot. Bonds5

About [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone (PubChem CID 9208256) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
PubChem CID9208256
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone
SMILESCOCc1c(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)oc2ccccc12
InChIInChI=1S/C23H23N3O3S/c1-28-15-17-16-6-2-4-8-19(16)29-22(17)23(27)26-12-10-25(11-13-26)14-21-24-18-7-3-5-9-20(18)30-21/h2-9H,10-15H2,1H3
InChIKeyLDJLTBBLSZYSNO-UHFFFAOYSA-N
XLogP4.15
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone (CID 9208256) is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone is COCc1c(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)oc2ccccc12.
What is the InChIKey of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone?
The InChIKey is LDJLTBBLSZYSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-28-15-17-16-6-2-4-8-19(16)29-22(17)23(27)26-12-10-25(11-13-26)14-21-24-18-7-3-5-9-20(18)30-21/h2-9H,10-15H2,1H3.
What are the key properties of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone?
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone has a molecular weight of 421.52 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-(methoxymethyl)-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 9208256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).