[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-benzothiazol-6-yl)methanone

C20H19N3O3S — CID 9116385

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-benzothiazol-6-yl)methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H19N3O3S/c24-20(15-2-3-16-19(10-15)27-12-21-16)23-7-5-22(6-8-23)11-14-1-4-17-18(9-14)26-13-25-17/h1-4,9-10,12H,5-8,11,13H2
InChIKeyUSJWZVFARGATAZ-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.98
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-benzothiazol-6-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-benzothiazol-6-yl)methanone (PubChem CID 9116385) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-benzothiazol-6-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-benzothiazol-6-yl)methanone
PubChem CID9116385
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-benzothiazol-6-yl)methanone
SMILESO=C(c1ccc2ncsc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H19N3O3S/c24-20(15-2-3-16-19(10-15)27-12-21-16)23-7-5-22(6-8-23)11-14-1-4-17-18(9-14)26-13-25-17/h1-4,9-10,12H,5-8,11,13H2
InChIKeyUSJWZVFARGATAZ-UHFFFAOYSA-N
XLogP2.98
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-benzothiazol-6-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-benzothiazol-6-yl)methanone (CID 9116385) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-benzothiazol-6-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-benzothiazol-6-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-benzothiazol-6-yl)methanone is O=C(c1ccc2ncsc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-benzothiazol-6-yl)methanone?
The InChIKey is USJWZVFARGATAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c24-20(15-2-3-16-19(10-15)27-12-21-16)23-7-5-22(6-8-23)11-14-1-4-17-18(9-14)26-13-25-17/h1-4,9-10,12H,5-8,11,13H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-benzothiazol-6-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-benzothiazol-6-yl)methanone has a molecular weight of 381.46 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,3-benzothiazol-6-yl)methanone is sourced from PubChem (CID 9116385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).