2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide

C22H21F2N5O2S — CID 129052344

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1OC(F)F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C22H21F2N5O2S/c23-22(24)31-18-8-4-1-5-14(18)11-26-21(30)17-13-32-20(29-17)9-10-25-12-19-27-15-6-2-3-7-16(15)28-19/h1-8,13,22,25H,9-12H2,(H,26,30)(H,27,28)
InChIKeyMAGYJMQWYFTTQK-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.88
Rot. Bonds10

About 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129052344) has the molecular formula C22H21F2N5O2S and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID129052344
Molecular FormulaC22H21F2N5O2S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1OC(F)F)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C22H21F2N5O2S/c23-22(24)31-18-8-4-1-5-14(18)11-26-21(30)17-13-32-20(29-17)9-10-25-12-19-27-15-6-2-3-7-16(15)28-19/h1-8,13,22,25H,9-12H2,(H,26,30)(H,27,28)
InChIKeyMAGYJMQWYFTTQK-UHFFFAOYSA-N
XLogP3.88
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 129052344) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ccccc1OC(F)F)c1csc(CCNCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is MAGYJMQWYFTTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2S/c23-22(24)31-18-8-4-1-5-14(18)11-26-21(30)17-13-32-20(29-17)9-10-25-12-19-27-15-6-2-3-7-16(15)28-19/h1-8,13,22,25H,9-12H2,(H,26,30)(H,27,28).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[2-(difluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).