3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide

C12H11N3O3S — CID 57257595

IUPAC3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide
SMILESNC(=O)CC(C(=S)C(N)=O)c1nc2ccccc2o1
InChIInChI=1S/C12H11N3O3S/c13-9(16)5-6(10(19)11(14)17)12-15-7-3-1-2-4-8(7)18-12/h1-4,6H,5H2,(H2,13,16)(H2,14,17)
InChIKeyVAMPPSZFRSNQGW-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.64
Rot. Bonds5

About 3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide

3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide (PubChem CID 57257595) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide
PubChem CID57257595
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide
SMILESNC(=O)CC(C(=S)C(N)=O)c1nc2ccccc2o1
InChIInChI=1S/C12H11N3O3S/c13-9(16)5-6(10(19)11(14)17)12-15-7-3-1-2-4-8(7)18-12/h1-4,6H,5H2,(H2,13,16)(H2,14,17)
InChIKeyVAMPPSZFRSNQGW-UHFFFAOYSA-N
XLogP0.64
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzoxazol-2-yl)-4-oxo-4-sulfanylbutanoic acid;methanamine
CID 173413342
zinc 2-(1,3-benzoxazol-2-yl)butanebis(thioate)
CID 88687444
3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid
CID 66853727
2-(1,3-benzoxazol-2-yl)butanebis(thioic S-acid);bis(octan-1-amine)
CID 173413325
3-(1,3-benzoxazol-2-yl)-3-hydroxypropanimidamide
CID 174229965
ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
CID 121221429
2-(1,3-benzoxazol-2-yl)-3-methylbutan-1-ol
CID 116999943
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)butan-1-ol
CID 11665617
2-(dibromomethyl)-1,3-benzoxazole
CID 91619168
2-(1,3-benzoxazol-2-yl)-2-phenylethanamine
CID 55129005
2-[2-amino-2-(1,3-benzoxazol-2-yl)ethyl]phenol
CID 174575331
[1,3-benzoxazol-2-yl(trimethylsilyl)methyl]-trimethylsilane
CID 58835908

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide (CID 57257595) is 3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide is NC(=O)CC(C(=S)C(N)=O)c1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide?
The InChIKey is VAMPPSZFRSNQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c13-9(16)5-6(10(19)11(14)17)12-15-7-3-1-2-4-8(7)18-12/h1-4,6H,5H2,(H2,13,16)(H2,14,17).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide?
3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide has a molecular weight of 277.31 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-2-sulfanylidenepentanediamide is sourced from PubChem (CID 57257595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).