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

C25H28N6O2S — CID 129067236

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1N1CCOCC1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C25H28N6O2S/c32-25(27-15-18-5-1-4-8-22(18)31-11-13-33-14-12-31)21-17-34-24(30-21)9-10-26-16-23-28-19-6-2-3-7-20(19)29-23/h1-8,17,26H,9-16H2,(H,27,32)(H,28,29)
InChIKeyHXQDRYQWCQHXRN-UHFFFAOYSA-N
MW476.61 g/mol
LogP3.12
Rot. Bonds9

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

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 129067236) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID129067236
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1N1CCOCC1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C25H28N6O2S/c32-25(27-15-18-5-1-4-8-22(18)31-11-13-33-14-12-31)21-17-34-24(30-21)9-10-26-16-23-28-19-6-2-3-7-20(19)29-23/h1-8,17,26H,9-16H2,(H,27,32)(H,28,29)
InChIKeyHXQDRYQWCQHXRN-UHFFFAOYSA-N
XLogP3.12
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-morpholin-4-ylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1,3-thiazole-4-carboxamide (CID 129067236) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1,3-thiazole-4-carboxamide is O=C(NCc1ccccc1N1CCOCC1)c1csc(CCNCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is HXQDRYQWCQHXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c32-25(27-15-18-5-1-4-8-22(18)31-11-13-33-14-12-31)21-17-34-24(30-21)9-10-26-16-23-28-19-6-2-3-7-20(19)29-23/h1-8,17,26H,9-16H2,(H,27,32)(H,28,29).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 476.61 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129067236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).