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

C13H14N4O3S — CID 61493025

IUPAC2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(S(=O)(=O)CCCn3ccnc3)nc2c1
InChIInChI=1S/C13H14N4O3S/c14-10-2-3-12-11(8-10)16-13(20-12)21(18,19)7-1-5-17-6-4-15-9-17/h2-4,6,8-9H,1,5,7,14H2
InChIKeySPSJPTVUXXZVGZ-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.47
Rot. Bonds5

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

2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine (PubChem CID 61493025) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine
PubChem CID61493025
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(S(=O)(=O)CCCn3ccnc3)nc2c1
InChIInChI=1S/C13H14N4O3S/c14-10-2-3-12-11(8-10)16-13(20-12)21(18,19)7-1-5-17-6-4-15-9-17/h2-4,6,8-9H,1,5,7,14H2
InChIKeySPSJPTVUXXZVGZ-UHFFFAOYSA-N
XLogP1.47
TPSA104.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine
CID 63195632
2-(3-ethylsulfonylpropylsulfonyl)-1,3-benzoxazol-5-amine
CID 65095830
2-(3-imidazol-1-ylpropylsulfonyl)-3H-benzimidazol-5-amine
CID 61493024
2-(3-imidazol-1-ylpropylsulfanyl)-1,3-benzoxazol-5-amine
CID 61492948
3-bromo-4-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 82834117
3-fluoro-5-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 81183113
N-(3-imidazol-1-ylpropyl)-5-methylfuro[3,2-b]pyridine-2-carboxamide
CID 16906929
4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 81175287
1-(3-imidazol-1-ylpropyl)-2-propylbenzimidazol-5-amine
CID 62508178
2-(pyridin-3-ylmethylsulfonyl)-1,3-benzoxazol-6-amine
CID 61367044
2-(2-propylsulfonylethylsulfonyl)-1,3-benzoxazol-6-amine
CID 106728932
5-amino-2-hydroxy-N-(3-imidazol-1-ylpropyl)benzamide
CID 89368560

Frequently Asked Questions

What is the IUPAC name of 2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine (CID 61493025) is 2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine is Nc1ccc2oc(S(=O)(=O)CCCn3ccnc3)nc2c1.
What is the InChIKey of 2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine?
The InChIKey is SPSJPTVUXXZVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c14-10-2-3-12-11(8-10)16-13(20-12)21(18,19)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-ylpropylsulfonyl)-1,3-benzoxazol-5-amine?
2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine has a molecular weight of 306.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-imidazol-1-ylpropylsulfonyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 61493025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).