5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide

C14H15N3O2S — CID 64517744

IUPAC5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide
SMILESCN(Cc1ncc[nH]1)C(=O)c1ccc(C#CCCO)s1
InChIInChI=1S/C14H15N3O2S/c1-17(10-13-15-7-8-16-13)14(19)12-6-5-11(20-12)4-2-3-9-18/h5-8,18H,3,9-10H2,1H3,(H,15,16)
InChIKeyOESZUFLRYXGDMV-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.48
Rot. Bonds4

About 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide

5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide (PubChem CID 64517744) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide
PubChem CID64517744
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide
SMILESCN(Cc1ncc[nH]1)C(=O)c1ccc(C#CCCO)s1
InChIInChI=1S/C14H15N3O2S/c1-17(10-13-15-7-8-16-13)14(19)12-6-5-11(20-12)4-2-3-9-18/h5-8,18H,3,9-10H2,1H3,(H,15,16)
InChIKeyOESZUFLRYXGDMV-UHFFFAOYSA-N
XLogP1.48
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide (CID 64517744) is 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide is CN(Cc1ncc[nH]1)C(=O)c1ccc(C#CCCO)s1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide?
The InChIKey is OESZUFLRYXGDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-17(10-13-15-7-8-16-13)14(19)12-6-5-11(20-12)4-2-3-9-18/h5-8,18H,3,9-10H2,1H3,(H,15,16).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide has a molecular weight of 289.36 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 64517744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).