1,3-benzothiazol-6-yl-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C20H18N4O2S2 — CID 7539007

IUPAC1,3-benzothiazol-6-yl-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccc2nc(N3CCN(C(=O)c4ccc5ncsc5c4)CC3)sc2c1
InChIInChI=1S/C20H18N4O2S2/c1-26-14-3-5-16-18(11-14)28-20(22-16)24-8-6-23(7-9-24)19(25)13-2-4-15-17(10-13)27-12-21-15/h2-5,10-12H,6-9H2,1H3
InChIKeyHAGRBEFQZMJIJD-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.88
Rot. Bonds3

About 1,3-benzothiazol-6-yl-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

1,3-benzothiazol-6-yl-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 7539007) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID7539007
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC Name1,3-benzothiazol-6-yl-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccc2nc(N3CCN(C(=O)c4ccc5ncsc5c4)CC3)sc2c1
InChIInChI=1S/C20H18N4O2S2/c1-26-14-3-5-16-18(11-14)28-20(22-16)24-8-6-23(7-9-24)19(25)13-2-4-15-17(10-13)27-12-21-15/h2-5,10-12H,6-9H2,1H3
InChIKeyHAGRBEFQZMJIJD-UHFFFAOYSA-N
XLogP3.88
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 7539007) is 1,3-benzothiazol-6-yl-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is COc1ccc2nc(N3CCN(C(=O)c4ccc5ncsc5c4)CC3)sc2c1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is HAGRBEFQZMJIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-26-14-3-5-16-18(11-14)28-20(22-16)24-8-6-23(7-9-24)19(25)13-2-4-15-17(10-13)27-12-21-15/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 1,3-benzothiazol-6-yl-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
1,3-benzothiazol-6-yl-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 410.52 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 7539007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).