5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one

C18H22N6O3S — CID 19023449

IUPAC5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one
SMILESNc1ccc2c(c1)C(=O)N(CCCN1CCN(c3ncccn3)CC1)S2(=O)=O
InChIInChI=1S/C18H22N6O3S/c19-14-3-4-16-15(13-14)17(25)24(28(16,26)27)8-2-7-22-9-11-23(12-10-22)18-20-5-1-6-21-18/h1,3-6,13H,2,7-12,19H2
InChIKeySURXYKBSZYACJN-UHFFFAOYSA-N
MW402.48 g/mol
LogP0.42
Rot. Bonds5

About 5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one

5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one (PubChem CID 19023449) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one
PubChem CID19023449
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one
SMILESNc1ccc2c(c1)C(=O)N(CCCN1CCN(c3ncccn3)CC1)S2(=O)=O
InChIInChI=1S/C18H22N6O3S/c19-14-3-4-16-15(13-14)17(25)24(28(16,26)27)8-2-7-22-9-11-23(12-10-22)18-20-5-1-6-21-18/h1,3-6,13H,2,7-12,19H2
InChIKeySURXYKBSZYACJN-UHFFFAOYSA-N
XLogP0.42
TPSA112.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one?
The IUPAC name of 5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one (CID 19023449) is 5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one is Nc1ccc2c(c1)C(=O)N(CCCN1CCN(c3ncccn3)CC1)S2(=O)=O.
What is the InChIKey of 5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one?
The InChIKey is SURXYKBSZYACJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c19-14-3-4-16-15(13-14)17(25)24(28(16,26)27)8-2-7-22-9-11-23(12-10-22)18-20-5-1-6-21-18/h1,3-6,13H,2,7-12,19H2.
What are the key properties of 5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one?
5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one has a molecular weight of 402.48 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 19023449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).