2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine

C13H14N4OS — CID 61492948

IUPAC2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(SCCCn3ccnc3)nc2c1
InChIInChI=1S/C13H14N4OS/c14-10-2-3-12-11(8-10)16-13(18-12)19-7-1-5-17-6-4-15-9-17/h2-4,6,8-9H,1,5,7,14H2
InChIKeyBKRATEVFFONFGR-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.79
Rot. Bonds5

About 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine

2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine (PubChem CID 61492948) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine
PubChem CID61492948
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(SCCCn3ccnc3)nc2c1
InChIInChI=1S/C13H14N4OS/c14-10-2-3-12-11(8-10)16-13(18-12)19-7-1-5-17-6-4-15-9-17/h2-4,6,8-9H,1,5,7,14H2
InChIKeyBKRATEVFFONFGR-UHFFFAOYSA-N
XLogP2.79
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine
CID 61493025
1-[2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]ethyl]imidazolidin-2-one
CID 61359248
2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine
CID 104565784
2-[2-(4-methoxyphenyl)ethylsulfanyl]-1,3-benzoxazol-5-amine
CID 65444792
2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62127876
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide
CID 61359830
2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-1,3-benzoxazol-6-amine
CID 114531096
1-(3-imidazol-1-ylpropyl)-2-propylbenzimidazol-5-amine
CID 62508178
2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62549155
5-chloro-2-(3-pyrrolidin-1-ylpropylsulfanyl)-1,3-benzoxazole
CID 155545584
2-[3-(azepan-1-yl)propylsulfanyl]-5-chloro-1,3-benzoxazole
CID 155519913
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359438

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine (CID 61492948) is 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine is Nc1ccc2oc(SCCCn3ccnc3)nc2c1.
What is the InChIKey of 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine?
The InChIKey is BKRATEVFFONFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c14-10-2-3-12-11(8-10)16-13(18-12)19-7-1-5-17-6-4-15-9-17/h2-4,6,8-9H,1,5,7,14H2.
What are the key properties of 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine?
2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine has a molecular weight of 274.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 61492948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).