N-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine

C20H22N4O3S — CID 22675420

IUPACN-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine
SMILESc1ccc2[nH]c(SCCOCCOCCNc3nc4ccccc4o3)nc2c1
InChIInChI=1S/C20H22N4O3S/c1-2-6-16-15(5-1)23-20(24-16)28-14-13-26-12-11-25-10-9-21-19-22-17-7-3-4-8-18(17)27-19/h1-8H,9-14H2,(H,21,22)(H,23,24)
InChIKeyFGCVQZGFGHWTSJ-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.94
Rot. Bonds11

About N-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine

N-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine (PubChem CID 22675420) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine
PubChem CID22675420
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine
SMILESc1ccc2[nH]c(SCCOCCOCCNc3nc4ccccc4o3)nc2c1
InChIInChI=1S/C20H22N4O3S/c1-2-6-16-15(5-1)23-20(24-16)28-14-13-26-12-11-25-10-9-21-19-22-17-7-3-4-8-18(17)27-19/h1-8H,9-14H2,(H,21,22)(H,23,24)
InChIKeyFGCVQZGFGHWTSJ-UHFFFAOYSA-N
XLogP3.94
TPSA85.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine (CID 22675420) is N-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine is c1ccc2[nH]c(SCCOCCOCCNc3nc4ccccc4o3)nc2c1.
What is the InChIKey of N-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine?
The InChIKey is FGCVQZGFGHWTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-2-6-16-15(5-1)23-20(24-16)28-14-13-26-12-11-25-10-9-21-19-22-17-7-3-4-8-18(17)27-19/h1-8H,9-14H2,(H,21,22)(H,23,24).
What are the key properties of N-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine?
N-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine has a molecular weight of 398.49 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethoxy]ethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 22675420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).