5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-4-methylthiophene-2-carboxamide

C13H14N4OS — CID 79990232

IUPAC5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCc2cnc[nH]2)sc1C#CCN
InChIInChI=1S/C13H14N4OS/c1-9-5-12(19-11(9)3-2-4-14)13(18)16-7-10-6-15-8-17-10/h5-6,8H,4,7,14H2,1H3,(H,15,17)(H,16,18)
InChIKeyMFHYJSXKBDIZCP-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.02
Rot. Bonds3

About 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-4-methylthiophene-2-carboxamide

5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-4-methylthiophene-2-carboxamide (PubChem CID 79990232) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-4-methylthiophene-2-carboxamide
PubChem CID79990232
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCc2cnc[nH]2)sc1C#CCN
InChIInChI=1S/C13H14N4OS/c1-9-5-12(19-11(9)3-2-4-14)13(18)16-7-10-6-15-8-17-10/h5-6,8H,4,7,14H2,1H3,(H,15,17)(H,16,18)
InChIKeyMFHYJSXKBDIZCP-UHFFFAOYSA-N
XLogP1.02
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.02
H-Bond Donors ≤ 53
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-[2-(1H-imidazol-5-yl)ethyl]-4-methylthiophene-2-carboxamide
CID 79978528
5-(3-aminoprop-1-ynyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylthiophene-2-carboxamide
CID 79998550
5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrimidin-5-ylthiophene-2-carboxamide
CID 107589658
5-(3-aminoprop-1-ynyl)-4-methyl-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 79990588
5-(3-aminoprop-1-ynyl)-4-methyl-N-pyrazin-2-ylthiophene-2-carboxamide
CID 79990310
5-(3-aminoprop-1-ynyl)-4-methyl-N-(4-methyl-3-pyridinyl)thiophene-2-carboxamide
CID 79989819
5-(3-aminoprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)-4-methylthiophene-2-carboxamide
CID 104764946
ethyl 3-[[5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate
CID 79990765
5-(3-aminoprop-1-ynyl)-N-(4-methoxybutyl)-4-methylthiophene-2-carboxamide
CID 79990221
5-(3-aminoprop-1-ynyl)-4-methyl-N-(4-methylpentyl)thiophene-2-carboxamide
CID 79990142
N-(1-amino-3-methyl-1-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106346971
5-(3-aminoprop-1-ynyl)-N-(2,2-dicyclopropylethyl)-4-methylthiophene-2-carboxamide
CID 79998554

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-4-methylthiophene-2-carboxamide (CID 79990232) is 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)NCc2cnc[nH]2)sc1C#CCN.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-4-methylthiophene-2-carboxamide?
The InChIKey is MFHYJSXKBDIZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-9-5-12(19-11(9)3-2-4-14)13(18)16-7-10-6-15-8-17-10/h5-6,8H,4,7,14H2,1H3,(H,15,17)(H,16,18).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-4-methylthiophene-2-carboxamide?
5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-4-methylthiophene-2-carboxamide has a molecular weight of 274.35 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-(1H-imidazol-5-ylmethyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79990232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).