5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide

C15H17N3O2S — CID 79978528

IUPAC5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCCc2cnc[nH]2)sc1C#CCCO
InChIInChI=1S/C15H17N3O2S/c1-11-8-14(21-13(11)4-2-3-7-19)15(20)17-6-5-12-9-16-10-18-12/h8-10,19H,3,5-7H2,1H3,(H,16,18)(H,17,20)
InChIKeyKVDNYPHMWUQHEX-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.49
Rot. Bonds5

About 5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide

5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide (PubChem CID 79978528) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide
PubChem CID79978528
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCCc2cnc[nH]2)sc1C#CCCO
InChIInChI=1S/C15H17N3O2S/c1-11-8-14(21-13(11)4-2-3-7-19)15(20)17-6-5-12-9-16-10-18-12/h8-10,19H,3,5-7H2,1H3,(H,16,18)(H,17,20)
InChIKeyKVDNYPHMWUQHEX-UHFFFAOYSA-N
XLogP1.49
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.49
H-Bond Donors ≤ 53
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-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide (CID 79978528) is 5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)NCCc2cnc[nH]2)sc1C#CCCO.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide?
The InChIKey is KVDNYPHMWUQHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-11-8-14(21-13(11)4-2-3-7-19)15(20)17-6-5-12-9-16-10-18-12/h8-10,19H,3,5-7H2,1H3,(H,16,18)(H,17,20).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide has a molecular weight of 303.39 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79978528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).