boranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

C26H38B2N4O6S2-2 — CID 160849837

IUPACboranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCCCO)c1cc(-c2cccs2)on1.O=CCCCCNC(=O)c1cc(-c2cccs2)on1.[BH4-].[BH4-]
InChIInChI=1S/C13H16N2O3S.C13H14N2O3S.2BH4/c2*16-7-3-1-2-6-14-13(17)10-9-11(18-15-10)12-5-4-8-19-12;;/h4-5,8-9,16H,1-3,6-7H2,(H,14,17);4-5,7-9H,1-3,6H2,(H,14,17);2*1H4/q;;2*-1
InChIKeySJCQSJWCPPCRMT-UHFFFAOYSA-N
MW588.37 g/mol
LogP1.89
Rot. Bonds14

About boranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

boranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 160849837) has the molecular formula C26H38B2N4O6S2-2 and a molecular weight of 588.37 g/mol. Its IUPAC name is boranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Nameboranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
PubChem CID160849837
Molecular FormulaC26H38B2N4O6S2-2
Molecular Weight588.37 g/mol
Exact Mass588.24
IUPAC Nameboranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESO=C(NCCCCCO)c1cc(-c2cccs2)on1.O=CCCCCNC(=O)c1cc(-c2cccs2)on1.[BH4-].[BH4-]
InChIInChI=1S/C13H16N2O3S.C13H14N2O3S.2BH4/c2*16-7-3-1-2-6-14-13(17)10-9-11(18-15-10)12-5-4-8-19-12;;/h4-5,8-9,16H,1-3,6-7H2,(H,14,17);4-5,7-9H,1-3,6H2,(H,14,17);2*1H4/q;;2*-1
InChIKeySJCQSJWCPPCRMT-UHFFFAOYSA-N
XLogP1.89
TPSA147.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.37
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of boranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of boranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (CID 160849837) is boranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for boranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for boranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is O=C(NCCCCCO)c1cc(-c2cccs2)on1.O=CCCCCNC(=O)c1cc(-c2cccs2)on1.[BH4-].[BH4-].
What is the InChIKey of boranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is SJCQSJWCPPCRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S.C13H14N2O3S.2BH4/c2*16-7-3-1-2-6-14-13(17)10-9-11(18-15-10)12-5-4-8-19-12;;/h4-5,8-9,16H,1-3,6-7H2,(H,14,17);4-5,7-9H,1-3,6H2,(H,14,17);2*1H4/q;;2*-1.
What are the key properties of boranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
boranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 588.37 g/mol, XLogP of 1.89, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for boranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 160849837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).