2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine

C15H17N3OS — CID 79892758

IUPAC2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine
SMILESCc1cc(C(C)Nc2nc3ccc(N)cc3o2)c(C)s1
InChIInChI=1S/C15H17N3OS/c1-8-6-12(10(3)20-8)9(2)17-15-18-13-5-4-11(16)7-14(13)19-15/h4-7,9H,16H2,1-3H3,(H,17,18)
InChIKeyOPXAPNKCKPCCKT-UHFFFAOYSA-N
MW287.39 g/mol
LogP4.26
Rot. Bonds3

About 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine

2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine (PubChem CID 79892758) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine
PubChem CID79892758
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine
SMILESCc1cc(C(C)Nc2nc3ccc(N)cc3o2)c(C)s1
InChIInChI=1S/C15H17N3OS/c1-8-6-12(10(3)20-8)9(2)17-15-18-13-5-4-11(16)7-14(13)19-15/h4-7,9H,16H2,1-3H3,(H,17,18)
InChIKeyOPXAPNKCKPCCKT-UHFFFAOYSA-N
XLogP4.26
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine (CID 79892758) is 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine is Cc1cc(C(C)Nc2nc3ccc(N)cc3o2)c(C)s1.
What is the InChIKey of 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine?
The InChIKey is OPXAPNKCKPCCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-8-6-12(10(3)20-8)9(2)17-15-18-13-5-4-11(16)7-14(13)19-15/h4-7,9H,16H2,1-3H3,(H,17,18).
What are the key properties of 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine?
2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine has a molecular weight of 287.39 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 79892758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).