4-(N'-hydroxycarbamimidoyl)-N-(thiolan-2-ylmethyl)oxane-4-carboxamide

C12H21N3O3S — CID 80585899

IUPAC4-(N'-hydroxycarbamimidoyl)-N-(thiolan-2-ylmethyl)oxane-4-carboxamide
SMILESNC(=NO)C1(C(=O)NCC2CCCS2)CCOCC1
InChIInChI=1S/C12H21N3O3S/c13-10(15-17)12(3-5-18-6-4-12)11(16)14-8-9-2-1-7-19-9/h9,17H,1-8H2,(H2,13,15)(H,14,16)
InChIKeyCHAHLOYIOXWDLO-UHFFFAOYSA-N
MW287.39 g/mol
LogP0.54
Rot. Bonds4

About 4-(N'-hydroxycarbamimidoyl)-N-(thiolan-2-ylmethyl)oxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-(thiolan-2-ylmethyl)oxane-4-carboxamide (PubChem CID 80585899) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-(thiolan-2-ylmethyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-(thiolan-2-ylmethyl)oxane-4-carboxamide
PubChem CID80585899
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-(thiolan-2-ylmethyl)oxane-4-carboxamide
SMILESNC(=NO)C1(C(=O)NCC2CCCS2)CCOCC1
InChIInChI=1S/C12H21N3O3S/c13-10(15-17)12(3-5-18-6-4-12)11(16)14-8-9-2-1-7-19-9/h9,17H,1-8H2,(H2,13,15)(H,14,16)
InChIKeyCHAHLOYIOXWDLO-UHFFFAOYSA-N
XLogP0.54
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 50.54
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-(oxan-4-ylmethyl)oxane-4-carboxamide
CID 76951306
1-(N'-hydroxycarbamimidoyl)-N-(oxan-3-ylmethyl)cycloheptane-1-carboxamide
CID 76927301
N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920212
N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76919567
1-(N'-hydroxycarbamimidoyl)-N-(thiolan-3-ylmethyl)cyclopropane-1-carboxamide
CID 107297758
4-(N'-hydroxycarbamimidoyl)-N-(1-methylcyclobutyl)oxane-4-carboxamide
CID 113485856
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-4-yl)methyl]cyclobutane-1-carboxamide
CID 80597258
4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920789
4-(N'-hydroxycarbamimidoyl)-N-(2-morpholin-4-ylethyl)oxane-4-carboxamide
CID 76920259
N-(3-ethoxypropyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920265
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrrolidin-3-yl)methyl]cyclopentane-1-carboxamide
CID 76920812
N-tert-butyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920747

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(thiolan-2-ylmethyl)oxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(thiolan-2-ylmethyl)oxane-4-carboxamide (CID 80585899) is 4-(N'-hydroxycarbamimidoyl)-N-(thiolan-2-ylmethyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-(thiolan-2-ylmethyl)oxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-(thiolan-2-ylmethyl)oxane-4-carboxamide is NC(=NO)C1(C(=O)NCC2CCCS2)CCOCC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-(thiolan-2-ylmethyl)oxane-4-carboxamide?
The InChIKey is CHAHLOYIOXWDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c13-10(15-17)12(3-5-18-6-4-12)11(16)14-8-9-2-1-7-19-9/h9,17H,1-8H2,(H2,13,15)(H,14,16).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-(thiolan-2-ylmethyl)oxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-(thiolan-2-ylmethyl)oxane-4-carboxamide has a molecular weight of 287.39 g/mol, XLogP of 0.54, 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-(thiolan-2-ylmethyl)oxane-4-carboxamide is sourced from PubChem (CID 80585899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).