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

C18H18N4O2S — CID 22675440

IUPACN-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethyl]-1,3-benzoxazol-2-amine
SMILESc1ccc2[nH]c(SCCOCCNc3nc4ccccc4o3)nc2c1
InChIInChI=1S/C18H18N4O2S/c1-2-6-14-13(5-1)21-18(22-14)25-12-11-23-10-9-19-17-20-15-7-3-4-8-16(15)24-17/h1-8H,9-12H2,(H,19,20)(H,21,22)
InChIKeyNIAIDUODEVWKAM-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.92
Rot. Bonds8

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

N-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethyl]-1,3-benzoxazol-2-amine (PubChem CID 22675440) has the molecular formula C18H18N4O2S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethyl]-1,3-benzoxazol-2-amine
PubChem CID22675440
Molecular FormulaC18H18N4O2S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC NameN-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethyl]-1,3-benzoxazol-2-amine
SMILESc1ccc2[nH]c(SCCOCCNc3nc4ccccc4o3)nc2c1
InChIInChI=1S/C18H18N4O2S/c1-2-6-14-13(5-1)21-18(22-14)25-12-11-23-10-9-19-17-20-15-7-3-4-8-16(15)24-17/h1-8H,9-12H2,(H,19,20)(H,21,22)
InChIKeyNIAIDUODEVWKAM-UHFFFAOYSA-N
XLogP3.92
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethanamine
CID 22675414
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 61386461
N-propyl-1,3-benzoxazol-2-amine
CID 584386
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine
CID 62582637
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylaniline
CID 62585041
N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine
CID 107323559
N-[3-(2-methylpropoxy)propyl]-1,3-benzoxazol-2-amine
CID 103609074
N-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzoxazol-2-amine
CID 133390192
2-(2-phenylethylsulfanyl)-1H-benzimidazole;hydrobromide
CID 134106203
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethyl]-1,3-benzoxazol-2-amine (CID 22675440) is N-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethyl]-1,3-benzoxazol-2-amine is c1ccc2[nH]c(SCCOCCNc3nc4ccccc4o3)nc2c1.
What is the InChIKey of N-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethyl]-1,3-benzoxazol-2-amine?
The InChIKey is NIAIDUODEVWKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-2-6-14-13(5-1)21-18(22-14)25-12-11-23-10-9-19-17-20-15-7-3-4-8-16(15)24-17/h1-8H,9-12H2,(H,19,20)(H,21,22).
What are the key properties of N-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethyl]-1,3-benzoxazol-2-amine?
N-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethyl]-1,3-benzoxazol-2-amine has a molecular weight of 354.43 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1H-benzimidazol-2-ylsulfanyl)ethoxy]ethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 22675440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).