2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

C23H31N5OS — CID 15183280

IUPAC2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESO=C1C2CCCCC2C=NN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H31N5OS/c29-23-19-8-2-1-7-18(19)17-24-28(23)12-6-5-11-26-13-15-27(16-14-26)22-20-9-3-4-10-21(20)30-25-22/h3-4,9-10,17-19H,1-2,5-8,11-16H2
InChIKeyBBONTYVGVUFBBF-UHFFFAOYSA-N
MW425.60 g/mol
LogP3.83
Rot. Bonds6

About 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 15183280) has the molecular formula C23H31N5OS and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID15183280
Molecular FormulaC23H31N5OS
Molecular Weight425.60 g/mol
Exact Mass425.22
IUPAC Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESO=C1C2CCCCC2C=NN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H31N5OS/c29-23-19-8-2-1-7-18(19)17-24-28(23)12-6-5-11-26-13-15-27(16-14-26)22-20-9-3-4-10-21(20)30-25-22/h3-4,9-10,17-19H,1-2,5-8,11-16H2
InChIKeyBBONTYVGVUFBBF-UHFFFAOYSA-N
XLogP3.83
TPSA52.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
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
2-[6-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-hexyl]-isoindole-1,3-dione
CID 44286416
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]cyclohexanecarboxamide
CID 72700476
2-[(E)-4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-but-2-enyl]-isoindole-1,3-dione
CID 10025027
2-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-4-methyl-2H-phthalazin-1-one
CID 10252320
{8-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-4-methyl-3,4-dihydro-2H-quinolin-1-yl}-cyclohexyl-methanone
CID 44404412
8-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-1,4-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 44404443
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]butanamide
CID 134151891
2-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-benzo[d]isothiazol-3-one
CID 10002491

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 15183280) is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is O=C1C2CCCCC2C=NN1CCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is BBONTYVGVUFBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS/c29-23-19-8-2-1-7-18(19)17-24-28(23)12-6-5-11-26-13-15-27(16-14-26)22-20-9-3-4-10-21(20)30-25-22/h3-4,9-10,17-19H,1-2,5-8,11-16H2.
What are the key properties of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 425.60 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 15183280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).