2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one

C22H24N4OS2 — CID 10002491

IUPAC2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H24N4OS2/c27-22-18-8-2-4-10-20(18)29-26(22)12-6-5-11-24-13-15-25(16-14-24)21-17-7-1-3-9-19(17)28-23-21/h1-4,7-10H,5-6,11-16H2
InChIKeyFRCBWZUARWAHEX-UHFFFAOYSA-N
MW424.60 g/mol
LogP4.28
Rot. Bonds6

About 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one

2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one (PubChem CID 10002491) has the molecular formula C22H24N4OS2 and a molecular weight of 424.60 g/mol. Its IUPAC name is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one
PubChem CID10002491
Molecular FormulaC22H24N4OS2
Molecular Weight424.60 g/mol
Exact Mass424.14
IUPAC Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H24N4OS2/c27-22-18-8-2-4-10-20(18)29-26(22)12-6-5-11-24-13-15-25(16-14-24)21-17-7-1-3-9-19(17)28-23-21/h1-4,7-10H,5-6,11-16H2
InChIKeyFRCBWZUARWAHEX-UHFFFAOYSA-N
XLogP4.28
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Perospirone
CID 115368
SM 9018
CID 115367
Tiospirone
CID 55752
8-(4-(4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl)butyl)-8-azaspiro(4.5)decane-7,9-dione hydrochloride
CID 55751
Ziprasidone Impurity 10
CID 10150465
1192U90
CID 127912
2-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 10002242
N-[4-{4-(1,2-benzisothiazol-3-yl)-1-piperazinyl}butyl]phthalimide
CID 10093606
3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-3H-quinazolin-4-one
CID 10454774
3-Amino-benzo[b]thiophene-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 10576148
3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-5,5-dimethyl-thiazolidin-4-one
CID 10668966
2-[4-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 14096630

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one (CID 10002491) is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1CCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one?
The InChIKey is FRCBWZUARWAHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS2/c27-22-18-8-2-4-10-20(18)29-26(22)12-6-5-11-24-13-15-25(16-14-24)21-17-7-1-3-9-19(17)28-23-21/h1-4,7-10H,5-6,11-16H2.
What are the key properties of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one?
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one has a molecular weight of 424.60 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 10002491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).