4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-3-ylethyl)oxane-4-carboxamide

C13H19N3O3S — CID 76950622

IUPAC4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-3-ylethyl)oxane-4-carboxamide
SMILESCC(NC(=O)C1(C(N)=NO)CCOCC1)c1ccsc1
InChIInChI=1S/C13H19N3O3S/c1-9(10-2-7-20-8-10)15-12(17)13(11(14)16-18)3-5-19-6-4-13/h2,7-9,18H,3-6H2,1H3,(H2,14,16)(H,15,17)
InChIKeyGJPYKRJUNYXKJL-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.47
Rot. Bonds4

About 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-3-ylethyl)oxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-3-ylethyl)oxane-4-carboxamide (PubChem CID 76950622) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-3-ylethyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-3-ylethyl)oxane-4-carboxamide
PubChem CID76950622
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-3-ylethyl)oxane-4-carboxamide
SMILESCC(NC(=O)C1(C(N)=NO)CCOCC1)c1ccsc1
InChIInChI=1S/C13H19N3O3S/c1-9(10-2-7-20-8-10)15-12(17)13(11(14)16-18)3-5-19-6-4-13/h2,7-9,18H,3-6H2,1H3,(H2,14,16)(H,15,17)
InChIKeyGJPYKRJUNYXKJL-UHFFFAOYSA-N
XLogP1.47
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide
CID 76919981
4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)oxane-4-carboxamide
CID 76994556
N-tert-butyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920747
N-[1-(3-bromophenyl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597244
N-[1-(furan-2-yl)ethyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80596841
1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide
CID 77045292
4-[(1-thiophen-3-ylethylamino)methyl]oxan-4-ol
CID 81130842
1-(N'-hydroxycarbamimidoyl)-N-[1-(1H-pyrazol-4-yl)ethyl]cyclopropane-1-carboxamide
CID 114159621
1-[[(1S)-1-thiophen-3-ylethyl]carbamoylamino]cyclopentane-1-carboxamide
CID 125443030
4-(dimethylaminocarbamoyl)-N'-hydroxyoxane-4-carboximidamide
CID 83023534
2-methyl-1-(1-thiophen-3-ylethyl)guanidine
CID 62843548
2-(1-aminocyclopentyl)-N-(1-thiophen-3-ylethyl)acetamide
CID 64679741

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-3-ylethyl)oxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-3-ylethyl)oxane-4-carboxamide (CID 76950622) is 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-3-ylethyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-3-ylethyl)oxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-3-ylethyl)oxane-4-carboxamide is CC(NC(=O)C1(C(N)=NO)CCOCC1)c1ccsc1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-3-ylethyl)oxane-4-carboxamide?
The InChIKey is GJPYKRJUNYXKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-9(10-2-7-20-8-10)15-12(17)13(11(14)16-18)3-5-19-6-4-13/h2,7-9,18H,3-6H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-3-ylethyl)oxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-3-ylethyl)oxane-4-carboxamide has a molecular weight of 297.38 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-3-ylethyl)oxane-4-carboxamide is sourced from PubChem (CID 76950622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).