5-N-benzyl-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide

C15H13N5O2S — CID 42601281

IUPAC5-N-benzyl-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide
SMILESO=C(Nc1nccs1)c1nc[nH]c1C(=O)NCc1ccccc1
InChIInChI=1S/C15H13N5O2S/c21-13(17-8-10-4-2-1-3-5-10)11-12(19-9-18-11)14(22)20-15-16-6-7-23-15/h1-7,9H,8H2,(H,17,21)(H,18,19)(H,16,20,22)
InChIKeyKKDMZFJQBAPMAV-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.05
Rot. Bonds5

About 5-N-benzyl-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide

5-N-benzyl-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide (PubChem CID 42601281) has the molecular formula C15H13N5O2S and a molecular weight of 327.37 g/mol. Its IUPAC name is 5-N-benzyl-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name5-N-benzyl-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide
PubChem CID42601281
Molecular FormulaC15H13N5O2S
Molecular Weight327.37 g/mol
Exact Mass327.08
IUPAC Name5-N-benzyl-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide
SMILESO=C(Nc1nccs1)c1nc[nH]c1C(=O)NCc1ccccc1
InChIInChI=1S/C15H13N5O2S/c21-13(17-8-10-4-2-1-3-5-10)11-12(19-9-18-11)14(22)20-15-16-6-7-23-15/h1-7,9H,8H2,(H,17,21)(H,18,19)(H,16,20,22)
InChIKeyKKDMZFJQBAPMAV-UHFFFAOYSA-N
XLogP2.05
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 5-N-benzyl-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide (CID 42601281) is 5-N-benzyl-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 5-N-benzyl-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 5-N-benzyl-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide is O=C(Nc1nccs1)c1nc[nH]c1C(=O)NCc1ccccc1.
What is the InChIKey of 5-N-benzyl-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide?
The InChIKey is KKDMZFJQBAPMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2S/c21-13(17-8-10-4-2-1-3-5-10)11-12(19-9-18-11)14(22)20-15-16-6-7-23-15/h1-7,9H,8H2,(H,17,21)(H,18,19)(H,16,20,22).
What are the key properties of 5-N-benzyl-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide?
5-N-benzyl-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide has a molecular weight of 327.37 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-4-N-(1,3-thiazol-2-yl)-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 42601281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).