N-propan-2-yl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide

C13H16N2O2S — CID 5064408

IUPACN-propan-2-yl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESCC(C)NC(=O)CCn1c(=S)oc2ccccc21
InChIInChI=1S/C13H16N2O2S/c1-9(2)14-12(16)7-8-15-10-5-3-4-6-11(10)17-13(15)18/h3-6,9H,7-8H2,1-2H3,(H,14,16)
InChIKeyOJTIRQUJELFWSO-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.88
Rot. Bonds4

About N-propan-2-yl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide

N-propan-2-yl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (PubChem CID 5064408) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-propan-2-yl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-propan-2-yl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
PubChem CID5064408
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-propan-2-yl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
SMILESCC(C)NC(=O)CCn1c(=S)oc2ccccc21
InChIInChI=1S/C13H16N2O2S/c1-9(2)14-12(16)7-8-15-10-5-3-4-6-11(10)17-13(15)18/h3-6,9H,7-8H2,1-2H3,(H,14,16)
InChIKeyOJTIRQUJELFWSO-UHFFFAOYSA-N
XLogP2.88
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-propan-2-yl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide (CID 5064408) is N-propan-2-yl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-propan-2-yl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-propan-2-yl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is CC(C)NC(=O)CCn1c(=S)oc2ccccc21.
What is the InChIKey of N-propan-2-yl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is OJTIRQUJELFWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9(2)14-12(16)7-8-15-10-5-3-4-6-11(10)17-13(15)18/h3-6,9H,7-8H2,1-2H3,(H,14,16).
What are the key properties of N-propan-2-yl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide?
N-propan-2-yl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 264.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 5064408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).