N-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl]-1,3-benzoxazol-2-amine

C20H22N4OS — CID 22675422

IUPACN-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl]-1,3-benzoxazol-2-amine
SMILESc1ccc2[nH]c(SCCCCCCNc3nc4ccccc4o3)nc2c1
InChIInChI=1S/C20H22N4OS/c1(7-13-21-19-22-17-11-5-6-12-18(17)25-19)2-8-14-26-20-23-15-9-3-4-10-16(15)24-20/h3-6,9-12H,1-2,7-8,13-14H2,(H,21,22)(H,23,24)
InChIKeyPLPUZIQTCDLRHN-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.47
Rot. Bonds9

About N-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl]-1,3-benzoxazol-2-amine

N-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl]-1,3-benzoxazol-2-amine (PubChem CID 22675422) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is N-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl]-1,3-benzoxazol-2-amine
PubChem CID22675422
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC NameN-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl]-1,3-benzoxazol-2-amine
SMILESc1ccc2[nH]c(SCCCCCCNc3nc4ccccc4o3)nc2c1
InChIInChI=1S/C20H22N4OS/c1(7-13-21-19-22-17-11-5-6-12-18(17)25-19)2-8-14-26-20-23-15-9-3-4-10-16(15)24-20/h3-6,9-12H,1-2,7-8,13-14H2,(H,21,22)(H,23,24)
InChIKeyPLPUZIQTCDLRHN-UHFFFAOYSA-N
XLogP5.47
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl]-1,3-benzoxazol-2-amine (CID 22675422) is N-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl]-1,3-benzoxazol-2-amine is c1ccc2[nH]c(SCCCCCCNc3nc4ccccc4o3)nc2c1.
What is the InChIKey of N-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl]-1,3-benzoxazol-2-amine?
The InChIKey is PLPUZIQTCDLRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1(7-13-21-19-22-17-11-5-6-12-18(17)25-19)2-8-14-26-20-23-15-9-3-4-10-16(15)24-20/h3-6,9-12H,1-2,7-8,13-14H2,(H,21,22)(H,23,24).
What are the key properties of N-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl]-1,3-benzoxazol-2-amine?
N-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl]-1,3-benzoxazol-2-amine has a molecular weight of 366.49 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 22675422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).