(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C16H21N3O5S — CID 8947298

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NCCCC(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C16H21N3O5S/c1-16(2,3)24-15(22)17-6-4-5-13(21)23-10-11-9-12(20)19-7-8-25-14(19)18-11/h7-9H,4-6,10H2,1-3H3,(H,17,22)
InChIKeyIEIPUCCTNPOGIQ-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.10
Rot. Bonds6

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 8947298) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID8947298
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)NCCCC(=O)OCc1cc(=O)n2ccsc2n1
InChIInChI=1S/C16H21N3O5S/c1-16(2,3)24-15(22)17-6-4-5-13(21)23-10-11-9-12(20)19-7-8-25-14(19)18-11/h7-9H,4-6,10H2,1-3H3,(H,17,22)
InChIKeyIEIPUCCTNPOGIQ-UHFFFAOYSA-N
XLogP2.10
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 8947298) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)NCCCC(=O)OCc1cc(=O)n2ccsc2n1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is IEIPUCCTNPOGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-16(2,3)24-15(22)17-6-4-5-13(21)23-10-11-9-12(20)19-7-8-25-14(19)18-11/h7-9H,4-6,10H2,1-3H3,(H,17,22).
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 367.43 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 8947298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).