5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide

C13H13N3O3S — CID 79696704

IUPAC5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide
SMILESCc1noc(CNC(=O)c2csc(C#CCCO)c2)n1
InChIInChI=1S/C13H13N3O3S/c1-9-15-12(19-16-9)7-14-13(18)10-6-11(20-8-10)4-2-3-5-17/h6,8,17H,3,5,7H2,1H3,(H,14,18)
InChIKeyZDOOTMQQCPVKER-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.10
Rot. Bonds4

About 5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide

5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide (PubChem CID 79696704) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide
PubChem CID79696704
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide
SMILESCc1noc(CNC(=O)c2csc(C#CCCO)c2)n1
InChIInChI=1S/C13H13N3O3S/c1-9-15-12(19-16-9)7-14-13(18)10-6-11(20-8-10)4-2-3-5-17/h6,8,17H,3,5,7H2,1H3,(H,14,18)
InChIKeyZDOOTMQQCPVKER-UHFFFAOYSA-N
XLogP1.10
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide with MolForge

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Related Compounds

5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide
CID 79689878
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 106376136
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 115991510
N-[(2-fluorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79692432
N-(3-fluoropropyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 114267123
5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide
CID 79695901
5-(4-hydroxybut-1-ynyl)-N-[2-(methylsulfamoyl)ethyl]thiophene-3-carboxamide
CID 106342094
N-[4-(dimethylamino)butyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696499
N-(5-amino-5-oxopentyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 106240594
N-(cyclopentylmethyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696333
5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide
CID 79696362
3-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 61400580

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide (CID 79696704) is 5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide is Cc1noc(CNC(=O)c2csc(C#CCCO)c2)n1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide?
The InChIKey is ZDOOTMQQCPVKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-9-15-12(19-16-9)7-14-13(18)10-6-11(20-8-10)4-2-3-5-17/h6,8,17H,3,5,7H2,1H3,(H,14,18).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide has a molecular weight of 291.33 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 79696704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).