N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

C17H21N7OS — CID 111824823

IUPACN'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CCn1c(=O)[nH]c2ccccc21)N1CCN(c2nccs2)CC1
InChIInChI=1S/C17H21N7OS/c18-15(22-8-10-23(11-9-22)17-20-6-12-26-17)19-5-7-24-14-4-2-1-3-13(14)21-16(24)25/h1-4,6,12H,5,7-11H2,(H2,18,19)(H,21,25)
InChIKeyZTZPQROASNJYKT-UHFFFAOYSA-N
MW371.47 g/mol
LogP0.92
Rot. Bonds4

About N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide

N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (PubChem CID 111824823) has the molecular formula C17H21N7OS and a molecular weight of 371.47 g/mol. Its IUPAC name is N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
PubChem CID111824823
Molecular FormulaC17H21N7OS
Molecular Weight371.47 g/mol
Exact Mass371.15
IUPAC NameN'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
SMILESN/C(=N\CCn1c(=O)[nH]c2ccccc21)N1CCN(c2nccs2)CC1
InChIInChI=1S/C17H21N7OS/c18-15(22-8-10-23(11-9-22)17-20-6-12-26-17)19-5-7-24-14-4-2-1-3-13(14)21-16(24)25/h1-4,6,12H,5,7-11H2,(H2,18,19)(H,21,25)
InChIKeyZTZPQROASNJYKT-UHFFFAOYSA-N
XLogP0.92
TPSA95.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide (CID 111824823) is N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is N/C(=N\CCn1c(=O)[nH]c2ccccc21)N1CCN(c2nccs2)CC1.
What is the InChIKey of N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
The InChIKey is ZTZPQROASNJYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7OS/c18-15(22-8-10-23(11-9-22)17-20-6-12-26-17)19-5-7-24-14-4-2-1-3-13(14)21-16(24)25/h1-4,6,12H,5,7-11H2,(H2,18,19)(H,21,25).
What are the key properties of N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide?
N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide has a molecular weight of 371.47 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 111824823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).