6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one

C15H17N3O2S — CID 115425366

IUPAC6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one
SMILESCC(C)C(Nc1cc2[nH]c(=O)oc2cc1N)c1cccs1
InChIInChI=1S/C15H17N3O2S/c1-8(2)14(13-4-3-5-21-13)17-10-7-11-12(6-9(10)16)20-15(19)18-11/h3-8,14,17H,16H2,1-2H3,(H,18,19)
InChIKeyHSEASNRHXWXZNX-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.57
Rot. Bonds4

About 6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one

6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one (PubChem CID 115425366) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one
PubChem CID115425366
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one
SMILESCC(C)C(Nc1cc2[nH]c(=O)oc2cc1N)c1cccs1
InChIInChI=1S/C15H17N3O2S/c1-8(2)14(13-4-3-5-21-13)17-10-7-11-12(6-9(10)16)20-15(19)18-11/h3-8,14,17H,16H2,1-2H3,(H,18,19)
InChIKeyHSEASNRHXWXZNX-UHFFFAOYSA-N
XLogP3.57
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one
CID 115425038
4-fluoro-5-methyl-1-N-(2-methyl-1-thiophen-2-ylpropyl)benzene-1,2-diamine
CID 103590138
2-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-thiophen-2-ylacetamide
CID 115286345
6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
CID 115425024
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid
CID 115425524
6-amino-5-(thiophen-2-ylmethoxy)-3H-1,3-benzoxazol-2-one
CID 115425967
6-[ethylamino(thiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 43492554
6-amino-5-(3-fluoro-5-methylanilino)-3H-1,3-benzoxazol-2-one
CID 115425745
6-amino-5-(3-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one
CID 115425126
6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115425770
6-amino-5-[(1-methylcyclohexyl)amino]-3H-1,3-benzoxazol-2-one
CID 115425476
6-amino-5-[(3-fluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425072

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one (CID 115425366) is 6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one is CC(C)C(Nc1cc2[nH]c(=O)oc2cc1N)c1cccs1.
What is the InChIKey of 6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one?
The InChIKey is HSEASNRHXWXZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-8(2)14(13-4-3-5-21-13)17-10-7-11-12(6-9(10)16)20-15(19)18-11/h3-8,14,17H,16H2,1-2H3,(H,18,19).
What are the key properties of 6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one?
6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one has a molecular weight of 303.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(2-methyl-1-thiophen-2-ylpropyl)amino]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).