4-(N'-hydroxycarbamimidoyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide

C11H16N4O4S — CID 106383083

IUPAC4-(N'-hydroxycarbamimidoyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide
SMILESNC(=NO)C1(C(=O)NCc2csc(=O)[nH]2)CCOCC1
InChIInChI=1S/C11H16N4O4S/c12-8(15-18)11(1-3-19-4-2-11)9(16)13-5-7-6-20-10(17)14-7/h6,18H,1-5H2,(H2,12,15)(H,13,16)(H,14,17)
InChIKeyDRZWXEGZPRMORC-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.40
Rot. Bonds4

About 4-(N'-hydroxycarbamimidoyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide (PubChem CID 106383083) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide
PubChem CID106383083
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide
SMILESNC(=NO)C1(C(=O)NCc2csc(=O)[nH]2)CCOCC1
InChIInChI=1S/C11H16N4O4S/c12-8(15-18)11(1-3-19-4-2-11)9(16)13-5-7-6-20-10(17)14-7/h6,18H,1-5H2,(H2,12,15)(H,13,16)(H,14,17)
InChIKeyDRZWXEGZPRMORC-UHFFFAOYSA-N
XLogP-0.40
TPSA129.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide (CID 106383083) is 4-(N'-hydroxycarbamimidoyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide is NC(=NO)C1(C(=O)NCc2csc(=O)[nH]2)CCOCC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide?
The InChIKey is DRZWXEGZPRMORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S/c12-8(15-18)11(1-3-19-4-2-11)9(16)13-5-7-6-20-10(17)14-7/h6,18H,1-5H2,(H2,12,15)(H,13,16)(H,14,17).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide has a molecular weight of 300.34 g/mol, XLogP of -0.40, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 106383083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).