3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one

C21H21N5O4S — CID 134036640

IUPAC3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one
SMILESCC(C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)n1c(=O)oc2ccccc21
InChIInChI=1S/C21H21N5O4S/c1-14(26-16-4-2-3-5-17(16)30-21(26)29)19(28)24-8-6-23(7-9-24)13-15-12-18(27)25-10-11-31-20(25)22-15/h2-5,10-12,14H,6-9,13H2,1H3
InChIKeyATLVOSWEUOIPEQ-UHFFFAOYSA-N
MW439.50 g/mol
LogP1.57
Rot. Bonds4

About 3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one

3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one (PubChem CID 134036640) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one
PubChem CID134036640
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one
SMILESCC(C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)n1c(=O)oc2ccccc21
InChIInChI=1S/C21H21N5O4S/c1-14(26-16-4-2-3-5-17(16)30-21(26)29)19(28)24-8-6-23(7-9-24)13-15-12-18(27)25-10-11-31-20(25)22-15/h2-5,10-12,14H,6-9,13H2,1H3
InChIKeyATLVOSWEUOIPEQ-UHFFFAOYSA-N
XLogP1.57
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one (CID 134036640) is 3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one is CC(C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1)n1c(=O)oc2ccccc21.
What is the InChIKey of 3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one?
The InChIKey is ATLVOSWEUOIPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-14(26-16-4-2-3-5-17(16)30-21(26)29)19(28)24-8-6-23(7-9-24)13-15-12-18(27)25-10-11-31-20(25)22-15/h2-5,10-12,14H,6-9,13H2,1H3.
What are the key properties of 3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one?
3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one has a molecular weight of 439.50 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-oxo-1-[4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]propan-2-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 134036640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).