2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one

C24H31N3O4S — CID 155554326

IUPAC2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccccc1N1CCN(CCCCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIInChI=1S/C24H31N3O4S/c1-31-22-12-6-5-11-21(22)26-18-16-25(17-19-26)14-8-2-3-9-15-27-24(28)20-10-4-7-13-23(20)32(27,29)30/h4-7,10-13H,2-3,8-9,14-19H2,1H3
InChIKeyJGZRPGFDKODUGU-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.22
Rot. Bonds9

About 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 155554326) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID155554326
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccccc1N1CCN(CCCCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIInChI=1S/C24H31N3O4S/c1-31-22-12-6-5-11-21(22)26-18-16-25(17-19-26)14-8-2-3-9-15-27-24(28)20-10-4-7-13-23(20)32(27,29)30/h4-7,10-13H,2-3,8-9,14-19H2,1H3
InChIKeyJGZRPGFDKODUGU-UHFFFAOYSA-N
XLogP3.22
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 155554326) is 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1ccccc1N1CCN(CCCCCCN2C(=O)c3ccccc3S2(=O)=O)CC1.
What is the InChIKey of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is JGZRPGFDKODUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-31-22-12-6-5-11-21(22)26-18-16-25(17-19-26)14-8-2-3-9-15-27-24(28)20-10-4-7-13-23(20)32(27,29)30/h4-7,10-13H,2-3,8-9,14-19H2,1H3.
What are the key properties of 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 457.60 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 155554326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).