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

C22H25N3O4S — CID 5236565

IUPAC1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)CN2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C22H25N3O4S/c1-16-7-9-18(10-8-16)22(26)29-17(2)15-24-11-13-25(14-12-24)21-19-5-3-4-6-20(19)30(27,28)23-21/h3-10,17H,11-15H2,1-2H3
InChIKeyITYRTPYRQXJRNZ-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.31
Rot. Bonds4

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

1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl 4-methylbenzoate (PubChem CID 5236565) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl 4-methylbenzoate.

Molecular Properties

Compound Name1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl 4-methylbenzoate
PubChem CID5236565
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC(C)CN2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C22H25N3O4S/c1-16-7-9-18(10-8-16)22(26)29-17(2)15-24-11-13-25(14-12-24)21-19-5-3-4-6-20(19)30(27,28)23-21/h3-10,17H,11-15H2,1-2H3
InChIKeyITYRTPYRQXJRNZ-UHFFFAOYSA-N
XLogP2.31
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl 4-methylbenzoate?
The IUPAC name of 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl 4-methylbenzoate (CID 5236565) is 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl 4-methylbenzoate.
What is the SMILES notation for 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl 4-methylbenzoate?
The canonical SMILES for 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl 4-methylbenzoate is Cc1ccc(C(=O)OC(C)CN2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1.
What is the InChIKey of 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl 4-methylbenzoate?
The InChIKey is ITYRTPYRQXJRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-16-7-9-18(10-8-16)22(26)29-17(2)15-24-11-13-25(14-12-24)21-19-5-3-4-6-20(19)30(27,28)23-21/h3-10,17H,11-15H2,1-2H3.
What are the key properties of 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl 4-methylbenzoate?
1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl 4-methylbenzoate has a molecular weight of 427.53 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]propan-2-yl 4-methylbenzoate is sourced from PubChem (CID 5236565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).