5-[(2-imidazol-1-ylethylamino)methyl]thiophene-3-carboxamide

C11H14N4OS — CID 79613529

IUPAC5-[(2-imidazol-1-ylethylamino)methyl]thiophene-3-carboxamide
SMILESNC(=O)c1csc(CNCCn2ccnc2)c1
InChIInChI=1S/C11H14N4OS/c12-11(16)9-5-10(17-7-9)6-13-1-3-15-4-2-14-8-15/h2,4-5,7-8,13H,1,3,6H2,(H2,12,16)
InChIKeyUCTRPKSWTNHTFD-UHFFFAOYSA-N
MW250.33 g/mol
LogP0.83
Rot. Bonds6

About 5-[(2-imidazol-1-ylethylamino)methyl]thiophene-3-carboxamide

5-[(2-imidazol-1-ylethylamino)methyl]thiophene-3-carboxamide (PubChem CID 79613529) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 5-[(2-imidazol-1-ylethylamino)methyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[(2-imidazol-1-ylethylamino)methyl]thiophene-3-carboxamide
PubChem CID79613529
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name5-[(2-imidazol-1-ylethylamino)methyl]thiophene-3-carboxamide
SMILESNC(=O)c1csc(CNCCn2ccnc2)c1
InChIInChI=1S/C11H14N4OS/c12-11(16)9-5-10(17-7-9)6-13-1-3-15-4-2-14-8-15/h2,4-5,7-8,13H,1,3,6H2,(H2,12,16)
InChIKeyUCTRPKSWTNHTFD-UHFFFAOYSA-N
XLogP0.83
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61067220
5-[(pyridin-4-ylmethylamino)methyl]thiophene-3-carboxamide
CID 79613567
5-(butylaminomethyl)thiophene-3-carboxamide
CID 79606629
5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carboxamide
CID 81463264
5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide
CID 115735473
5-[(2-methylsulfinylethylamino)methyl]thiophene-3-carboxamide
CID 115735679
5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]thiophene-3-carboxamide
CID 79613806
5-[[2-(1H-imidazol-5-yl)ethylamino]methyl]thiophene-3-carboxamide
CID 79614136
2-imidazol-1-yl-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 62999538
2-imidazol-1-ylethylurea
CID 61061185
5-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]thiophene-3-carboxamide
CID 115735562
5-[[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]methyl]thiophene-3-carboxamide
CID 104923448

Frequently Asked Questions

What is the IUPAC name of 5-[(2-imidazol-1-ylethylamino)methyl]thiophene-3-carboxamide?
The IUPAC name of 5-[(2-imidazol-1-ylethylamino)methyl]thiophene-3-carboxamide (CID 79613529) is 5-[(2-imidazol-1-ylethylamino)methyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-[(2-imidazol-1-ylethylamino)methyl]thiophene-3-carboxamide?
The canonical SMILES for 5-[(2-imidazol-1-ylethylamino)methyl]thiophene-3-carboxamide is NC(=O)c1csc(CNCCn2ccnc2)c1.
What is the InChIKey of 5-[(2-imidazol-1-ylethylamino)methyl]thiophene-3-carboxamide?
The InChIKey is UCTRPKSWTNHTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c12-11(16)9-5-10(17-7-9)6-13-1-3-15-4-2-14-8-15/h2,4-5,7-8,13H,1,3,6H2,(H2,12,16).
What are the key properties of 5-[(2-imidazol-1-ylethylamino)methyl]thiophene-3-carboxamide?
5-[(2-imidazol-1-ylethylamino)methyl]thiophene-3-carboxamide has a molecular weight of 250.33 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-imidazol-1-ylethylamino)methyl]thiophene-3-carboxamide is sourced from PubChem (CID 79613529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).