2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(1,3-oxazol-2-ylmethyl)-1,3-thiazole-4-carboxamide

C18H18N6O2S — CID 129052692

IUPAC2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(1,3-oxazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncco1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C18H18N6O2S/c25-18(21-10-16-20-7-8-26-16)14-11-27-17(24-14)5-6-19-9-15-22-12-3-1-2-4-13(12)23-15/h1-4,7-8,11,19H,5-6,9-10H2,(H,21,25)(H,22,23)
InChIKeyKQGPYGJDFWZUIP-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.27
Rot. Bonds8

About 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(1,3-oxazol-2-ylmethyl)-1,3-thiazole-4-carboxamide

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(1,3-oxazol-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 129052692) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(1,3-oxazol-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(1,3-oxazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID129052692
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(1,3-oxazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ncco1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIInChI=1S/C18H18N6O2S/c25-18(21-10-16-20-7-8-26-16)14-11-27-17(24-14)5-6-19-9-15-22-12-3-1-2-4-13(12)23-15/h1-4,7-8,11,19H,5-6,9-10H2,(H,21,25)(H,22,23)
InChIKeyKQGPYGJDFWZUIP-UHFFFAOYSA-N
XLogP2.27
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.27
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-(1,3-oxazol-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(1,3-oxazol-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 129052692) is 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(1,3-oxazol-2-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(1,3-oxazol-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(1,3-oxazol-2-ylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCc1ncco1)c1csc(CCNCc2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(1,3-oxazol-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is KQGPYGJDFWZUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c25-18(21-10-16-20-7-8-26-16)14-11-27-17(24-14)5-6-19-9-15-22-12-3-1-2-4-13(12)23-15/h1-4,7-8,11,19H,5-6,9-10H2,(H,21,25)(H,22,23).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(1,3-oxazol-2-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(1,3-oxazol-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 382.45 g/mol, XLogP of 2.27, 8 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-(1,3-oxazol-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129052692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).