[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

C21H23N5O4S — CID 55540462

IUPAC[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESCC(OC(=O)CN1C(=O)CSc2ccccc21)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H23N5O4S/c1-15(20(29)24-9-11-25(12-10-24)21-22-7-4-8-23-21)30-19(28)13-26-16-5-2-3-6-17(16)31-14-18(26)27/h2-8,15H,9-14H2,1H3
InChIKeyYMVMWTIKXFZOQS-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.20
Rot. Bonds5

About [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (PubChem CID 55540462) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
PubChem CID55540462
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESCC(OC(=O)CN1C(=O)CSc2ccccc21)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H23N5O4S/c1-15(20(29)24-9-11-25(12-10-24)21-22-7-4-8-23-21)30-19(28)13-26-16-5-2-3-6-17(16)31-14-18(26)27/h2-8,15H,9-14H2,1H3
InChIKeyYMVMWTIKXFZOQS-UHFFFAOYSA-N
XLogP1.20
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673715
4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzothiazin-3-one
CID 17481239
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673594
[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 47011606
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 9064725
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 55525968
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673669
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4692271
[(2R)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] thiophene-2-carboxylate
CID 30580321
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 163198677
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55523322
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922833

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The IUPAC name of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (CID 55540462) is [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.
What is the SMILES notation for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The canonical SMILES for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is CC(OC(=O)CN1C(=O)CSc2ccccc21)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The InChIKey is YMVMWTIKXFZOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-15(20(29)24-9-11-25(12-10-24)21-22-7-4-8-23-21)30-19(28)13-26-16-5-2-3-6-17(16)31-14-18(26)27/h2-8,15H,9-14H2,1H3.
What are the key properties of [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate has a molecular weight of 441.51 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is sourced from PubChem (CID 55540462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).