[1-[2-(diaminomethylideneamino)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methyl ethaneperoxoate

C13H19N5O4S — CID 150020350

IUPAC[1-[2-(diaminomethylideneamino)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methyl ethaneperoxoate
SMILESCC(=O)OOCC1CCCN(C(=O)c2cnc(N=C(N)N)s2)C1
InChIInChI=1S/C13H19N5O4S/c1-8(19)22-21-7-9-3-2-4-18(6-9)11(20)10-5-16-13(23-10)17-12(14)15/h5,9H,2-4,6-7H2,1H3,(H4,14,15,16,17)
InChIKeyDFDAIACFGQMRTK-UHFFFAOYSA-N
MW341.39 g/mol
LogP0.39
Rot. Bonds5

About [1-[2-(diaminomethylideneamino)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methyl ethaneperoxoate

[1-[2-(diaminomethylideneamino)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methyl ethaneperoxoate (PubChem CID 150020350) has the molecular formula C13H19N5O4S and a molecular weight of 341.39 g/mol. Its IUPAC name is [1-[2-(diaminomethylideneamino)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methyl ethaneperoxoate.

Molecular Properties

Compound Name[1-[2-(diaminomethylideneamino)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methyl ethaneperoxoate
PubChem CID150020350
Molecular FormulaC13H19N5O4S
Molecular Weight341.39 g/mol
Exact Mass341.12
IUPAC Name[1-[2-(diaminomethylideneamino)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methyl ethaneperoxoate
SMILESCC(=O)OOCC1CCCN(C(=O)c2cnc(N=C(N)N)s2)C1
InChIInChI=1S/C13H19N5O4S/c1-8(19)22-21-7-9-3-2-4-18(6-9)11(20)10-5-16-13(23-10)17-12(14)15/h5,9H,2-4,6-7H2,1H3,(H4,14,15,16,17)
InChIKeyDFDAIACFGQMRTK-UHFFFAOYSA-N
XLogP0.39
TPSA133.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(diaminomethylideneamino)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methyl ethaneperoxoate?
The IUPAC name of [1-[2-(diaminomethylideneamino)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methyl ethaneperoxoate (CID 150020350) is [1-[2-(diaminomethylideneamino)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methyl ethaneperoxoate.
What is the SMILES notation for [1-[2-(diaminomethylideneamino)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methyl ethaneperoxoate?
The canonical SMILES for [1-[2-(diaminomethylideneamino)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methyl ethaneperoxoate is CC(=O)OOCC1CCCN(C(=O)c2cnc(N=C(N)N)s2)C1.
What is the InChIKey of [1-[2-(diaminomethylideneamino)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methyl ethaneperoxoate?
The InChIKey is DFDAIACFGQMRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O4S/c1-8(19)22-21-7-9-3-2-4-18(6-9)11(20)10-5-16-13(23-10)17-12(14)15/h5,9H,2-4,6-7H2,1H3,(H4,14,15,16,17).
What are the key properties of [1-[2-(diaminomethylideneamino)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methyl ethaneperoxoate?
[1-[2-(diaminomethylideneamino)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methyl ethaneperoxoate has a molecular weight of 341.39 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(diaminomethylideneamino)-1,3-thiazole-5-carbonyl]piperidin-3-yl]methyl ethaneperoxoate is sourced from PubChem (CID 150020350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).