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

C15H17N3O2S — CID 79978410

IUPAC5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N,4-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)Cc2ncc[nH]2)sc1C#CCCO
InChIInChI=1S/C15H17N3O2S/c1-11-9-13(21-12(11)5-3-4-8-19)15(20)18(2)10-14-16-6-7-17-14/h6-7,9,19H,4,8,10H2,1-2H3,(H,16,17)
InChIKeyZPMXNVDKHGZSIN-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.79
Rot. Bonds4

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

5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N,4-dimethylthiophene-2-carboxamide (PubChem CID 79978410) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N,4-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N,4-dimethylthiophene-2-carboxamide
PubChem CID79978410
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N,4-dimethylthiophene-2-carboxamide
SMILESCc1cc(C(=O)N(C)Cc2ncc[nH]2)sc1C#CCCO
InChIInChI=1S/C15H17N3O2S/c1-11-9-13(21-12(11)5-3-4-8-19)15(20)18(2)10-14-16-6-7-17-14/h6-7,9,19H,4,8,10H2,1-2H3,(H,16,17)
InChIKeyZPMXNVDKHGZSIN-UHFFFAOYSA-N
XLogP1.79
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide
CID 64517744
5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-propylthiophene-2-carboxamide
CID 79981780
N-[2-(dimethylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 79976918
5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)-4-methylthiophene-2-carboxamide
CID 79990264
5-(4-hydroxybut-1-ynyl)-N,4-dimethyl-N-(3-methylbutan-2-yl)thiophene-2-carboxamide
CID 79981401
4,5-dibromo-N-(1H-imidazol-2-ylmethyl)-N-methylthiophene-2-carboxamide
CID 63928272
N,N-bis(cyanomethyl)-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981908
N-(2-amino-2-oxoethyl)-N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methylthiophene-2-carboxamide
CID 103103815
N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 114230671
N-ethyl-5-(4-hydroxybut-1-ynyl)-4-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 79977762
5-(3-hydroxyprop-1-ynyl)-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 79978062
N-(1H-imidazol-2-ylmethyl)-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 63939663

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N,4-dimethylthiophene-2-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N,4-dimethylthiophene-2-carboxamide (CID 79978410) is 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N,4-dimethylthiophene-2-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N,4-dimethylthiophene-2-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N,4-dimethylthiophene-2-carboxamide is Cc1cc(C(=O)N(C)Cc2ncc[nH]2)sc1C#CCCO.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N,4-dimethylthiophene-2-carboxamide?
The InChIKey is ZPMXNVDKHGZSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-11-9-13(21-12(11)5-3-4-8-19)15(20)18(2)10-14-16-6-7-17-14/h6-7,9,19H,4,8,10H2,1-2H3,(H,16,17).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N,4-dimethylthiophene-2-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N,4-dimethylthiophene-2-carboxamide has a molecular weight of 303.39 g/mol, XLogP of 1.79, 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,4-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 79978410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).