4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)oxane-4-carboxamide

C14H21N3O3S — CID 76994556

IUPAC4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)oxane-4-carboxamide
SMILESCC(Cc1cccs1)NC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C14H21N3O3S/c1-10(9-11-3-2-8-21-11)16-13(18)14(12(15)17-19)4-6-20-7-5-14/h2-3,8,10,19H,4-7,9H2,1H3,(H2,15,17)(H,16,18)
InChIKeyIAXHXIUNEFIFBS-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.34
Rot. Bonds5

About 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)oxane-4-carboxamide

4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)oxane-4-carboxamide (PubChem CID 76994556) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)oxane-4-carboxamide
PubChem CID76994556
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)oxane-4-carboxamide
SMILESCC(Cc1cccs1)NC(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C14H21N3O3S/c1-10(9-11-3-2-8-21-11)16-13(18)14(12(15)17-19)4-6-20-7-5-14/h2-3,8,10,19H,4-7,9H2,1H3,(H2,15,17)(H,16,18)
InChIKeyIAXHXIUNEFIFBS-UHFFFAOYSA-N
XLogP1.34
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.34
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

1-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)cyclohexane-1-carboxamide
CID 76994554
1-(aminomethyl)-N-(1-thiophen-2-ylpropan-2-yl)cyclobutane-1-carboxamide
CID 113311585
4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-3-ylethyl)oxane-4-carboxamide
CID 76950622
4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide
CID 76919981
1-(thiophen-2-ylmethyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 45497246
N-(2-acetamidoethyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920212
4-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridazin-3-ylmethyl)oxane-4-carboxamide
CID 106897399
1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide
CID 76921031
1-cyano-3-methyl-N-(1-thiophen-2-ylpropan-2-yl)cyclobutane-1-carboxamide
CID 80502048
N-(3-fluoro-2-methylphenyl)-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76921065
4-(N'-hydroxycarbamimidoyl)-N-(1-methoxybutan-2-yl)oxane-4-carboxamide
CID 77035784
4-(aminomethyl)-N-(1-thiophen-2-ylethyl)oxane-4-carboxamide
CID 113310086

Frequently Asked Questions

What is the IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)oxane-4-carboxamide?
The IUPAC name of 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)oxane-4-carboxamide (CID 76994556) is 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)oxane-4-carboxamide.
What is the SMILES notation for 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)oxane-4-carboxamide?
The canonical SMILES for 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)oxane-4-carboxamide is CC(Cc1cccs1)NC(=O)C1(C(N)=NO)CCOCC1.
What is the InChIKey of 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)oxane-4-carboxamide?
The InChIKey is IAXHXIUNEFIFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-10(9-11-3-2-8-21-11)16-13(18)14(12(15)17-19)4-6-20-7-5-14/h2-3,8,10,19H,4-7,9H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of 4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)oxane-4-carboxamide?
4-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)oxane-4-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 1.34, 5 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-2-ylpropan-2-yl)oxane-4-carboxamide is sourced from PubChem (CID 76994556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).