2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-methylbenzoate

C21H23N3O4S — CID 1491030

IUPAC2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCCN2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1
InChIInChI=1S/C21H23N3O4S/c1-16-5-4-6-17(15-16)21(25)28-14-13-23-9-11-24(12-10-23)20-18-7-2-3-8-19(18)29(26,27)22-20/h2-8,15H,9-14H2,1H3
InChIKeyNTZOXYRRZLERRF-UHFFFAOYSA-N
MW413.50 g/mol
LogP1.92
Rot. Bonds4

About 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-methylbenzoate

2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-methylbenzoate (PubChem CID 1491030) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-methylbenzoate.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-methylbenzoate
PubChem CID1491030
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-methylbenzoate
SMILESCc1cccc(C(=O)OCCN2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1
InChIInChI=1S/C21H23N3O4S/c1-16-5-4-6-17(15-16)21(25)28-14-13-23-9-11-24(12-10-23)20-18-7-2-3-8-19(18)29(26,27)22-20/h2-8,15H,9-14H2,1H3
InChIKeyNTZOXYRRZLERRF-UHFFFAOYSA-N
XLogP1.92
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-methylbenzoate?
The IUPAC name of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-methylbenzoate (CID 1491030) is 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-methylbenzoate.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-methylbenzoate?
The canonical SMILES for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-methylbenzoate is Cc1cccc(C(=O)OCCN2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1.
What is the InChIKey of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-methylbenzoate?
The InChIKey is NTZOXYRRZLERRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-16-5-4-6-17(15-16)21(25)28-14-13-23-9-11-24(12-10-23)20-18-7-2-3-8-19(18)29(26,27)22-20/h2-8,15H,9-14H2,1H3.
What are the key properties of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-methylbenzoate?
2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-methylbenzoate has a molecular weight of 413.50 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl 3-methylbenzoate is sourced from PubChem (CID 1491030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).