1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one

C20H20N4OS2 — CID 149291393

IUPAC1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C20H20N4OS2/c25-18(8-7-14-4-3-11-26-14)17-13-27-20(24-17)9-10-21-12-19-22-15-5-1-2-6-16(15)23-19/h1-6,11,13,21H,7-10,12H2,(H,22,23)
InChIKeyXUXMBAPOIAQWDE-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.23
Rot. Bonds9

About 1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one

1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 149291393) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID149291393
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC Name1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one
SMILESO=C(CCc1cccs1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C20H20N4OS2/c25-18(8-7-14-4-3-11-26-14)17-13-27-20(24-17)9-10-21-12-19-22-15-5-1-2-6-16(15)23-19/h1-6,11,13,21H,7-10,12H2,(H,22,23)
InChIKeyXUXMBAPOIAQWDE-UHFFFAOYSA-N
XLogP4.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 129067209
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 129067099
2-(1H-benzimidazol-2-yl)-N-(thiophen-2-ylmethyl)ethanamine
CID 66526955
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 129067232
N-(1H-benzimidazol-2-ylmethyl)-4-thiophen-2-ylbutanamide
CID 17406287
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-thiophen-2-ylpropanamide
CID 17417855
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2Z,4E)-5-fluoro-2-(methylideneamino)hexa-2,4-dienyl]-1,3-thiazole-4-carboxamide
CID 146251672
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 129052310
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
CID 129052200
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-piperazin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 163716088
1-[2-[4-(1H-benzimidazol-2-yl)butyl]-1,3-thiazol-4-yl]-3-(2,6-difluorophenyl)propan-1-one
CID 161016789
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
CID 129052139

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one (CID 149291393) is 1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one is O=C(CCc1cccs1)c1csc(CCNCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is XUXMBAPOIAQWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS2/c25-18(8-7-14-4-3-11-26-14)17-13-27-20(24-17)9-10-21-12-19-22-15-5-1-2-6-16(15)23-19/h1-6,11,13,21H,7-10,12H2,(H,22,23).
What are the key properties of 1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one?
1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 396.54 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 149291393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).