2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide

C13H17N3O2S — CID 64709546

IUPAC2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide
SMILESCC(CC(C)(N)C(N)=O)Sc1nc2ccccc2o1
InChIInChI=1S/C13H17N3O2S/c1-8(7-13(2,15)11(14)17)19-12-16-9-5-3-4-6-10(9)18-12/h3-6,8H,7,15H2,1-2H3,(H2,14,17)
InChIKeyKRLZJUOJTFWNLG-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.90
Rot. Bonds5

About 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide

2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide (PubChem CID 64709546) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide.

Molecular Properties

Compound Name2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide
PubChem CID64709546
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide
SMILESCC(CC(C)(N)C(N)=O)Sc1nc2ccccc2o1
InChIInChI=1S/C13H17N3O2S/c1-8(7-13(2,15)11(14)17)19-12-16-9-5-3-4-6-10(9)18-12/h3-6,8H,7,15H2,1-2H3,(H2,14,17)
InChIKeyKRLZJUOJTFWNLG-UHFFFAOYSA-N
XLogP1.90
TPSA95.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzoxazol-2-ylsulfanyl)-2-(ethylamino)-2-methylpentanoic acid
CID 64711271
3-(1,3-benzoxazol-2-ylsulfanyl)-N'-hydroxybutanimidamide
CID 54945094
3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine
CID 60915392
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)propanoic acid
CID 1132680
4-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpentan-2-amine
CID 64702681
4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-2-(propylamino)pentanenitrile
CID 64710758
3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropanamide
CID 9414816
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate
CID 2887367
methyl (3Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(carbamoylhydrazinylidene)butanoate
CID 10245558
2-(1,3-benzoxazol-2-ylsulfanyl)-2-phenylacetic acid
CID 3769169

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide?
The IUPAC name of 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide (CID 64709546) is 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide.
What is the SMILES notation for 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide?
The canonical SMILES for 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide is CC(CC(C)(N)C(N)=O)Sc1nc2ccccc2o1.
What is the InChIKey of 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide?
The InChIKey is KRLZJUOJTFWNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8(7-13(2,15)11(14)17)19-12-16-9-5-3-4-6-10(9)18-12/h3-6,8H,7,15H2,1-2H3,(H2,14,17).
What are the key properties of 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide?
2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide has a molecular weight of 279.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpentanamide is sourced from PubChem (CID 64709546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).