methyl 6-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]hexanoate

C14H19N3O4S — CID 3587704

IUPACmethyl 6-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C14H19N3O4S/c1-21-11(18)5-3-2-4-6-15-12(19)10-9-16-14-17(13(10)20)7-8-22-14/h9H,2-8H2,1H3,(H,15,19)
InChIKeyAOTAWVQZCWZVPM-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.81
Rot. Bonds7

About methyl 6-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]hexanoate

methyl 6-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]hexanoate (PubChem CID 3587704) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl 6-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]hexanoate
PubChem CID3587704
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Namemethyl 6-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cnc2n(c1=O)CCS2
InChIInChI=1S/C14H19N3O4S/c1-21-11(18)5-3-2-4-6-15-12(19)10-9-16-14-17(13(10)20)7-8-22-14/h9H,2-8H2,1H3,(H,15,19)
InChIKeyAOTAWVQZCWZVPM-UHFFFAOYSA-N
XLogP0.81
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl 6-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]hexanoate?
The IUPAC name of methyl 6-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]hexanoate (CID 3587704) is methyl 6-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]hexanoate is COC(=O)CCCCCNC(=O)c1cnc2n(c1=O)CCS2.
What is the InChIKey of methyl 6-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]hexanoate?
The InChIKey is AOTAWVQZCWZVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-21-11(18)5-3-2-4-6-15-12(19)10-9-16-14-17(13(10)20)7-8-22-14/h9H,2-8H2,1H3,(H,15,19).
What are the key properties of methyl 6-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]hexanoate?
methyl 6-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]hexanoate has a molecular weight of 325.39 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]hexanoate is sourced from PubChem (CID 3587704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).