3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide

C13H16N2O3S — CID 99717112

IUPAC3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide
SMILESCC(C)OCCC(=O)Nc1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C13H16N2O3S/c1-8(2)17-6-5-12(16)14-9-3-4-10-11(7-9)18-13(19)15-10/h3-4,7-8H,5-6H2,1-2H3,(H,14,16)(H,15,19)
InChIKeyZUYGQNOAFUWEOY-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.24
Rot. Bonds5

About 3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide

3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide (PubChem CID 99717112) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide.

Molecular Properties

Compound Name3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide
PubChem CID99717112
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide
SMILESCC(C)OCCC(=O)Nc1ccc2[nH]c(=S)oc2c1
InChIInChI=1S/C13H16N2O3S/c1-8(2)17-6-5-12(16)14-9-3-4-10-11(7-9)18-13(19)15-10/h3-4,7-8H,5-6H2,1-2H3,(H,14,16)(H,15,19)
InChIKeyZUYGQNOAFUWEOY-UHFFFAOYSA-N
XLogP3.24
TPSA67.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide
CID 59742481
3-pyridin-3-yl-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide
CID 164623316
N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-3-(1H-1,2,4-triazol-5-yl)propanamide
CID 99717199
5-(methoxymethyl)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)furan-2-carboxamide
CID 99705506
methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]butanoate
CID 110662078
6-(methylamino)-3H-1,3-benzoxazole-2-thione
CID 59864377
4-(methylamino)-N-(2-oxo-3H-1,3-benzoxazol-6-yl)butanamide
CID 110838149
2-[2-fluoro-4-(3-propan-2-yloxypropanoylamino)phenyl]acetic acid
CID 122110010
3-chloro-N-(2-oxo-3H-1,3-benzoxazol-6-yl)propanamide
CID 11543243
N-(3-carbamothioylphenyl)-3-propan-2-yloxypropanamide
CID 24706022
N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 99717205
N-[4-(2-methoxyethoxy)phenyl]-3-propan-2-yloxypropanamide
CID 86981512

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide?
The IUPAC name of 3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide (CID 99717112) is 3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide.
What is the SMILES notation for 3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide?
The canonical SMILES for 3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide is CC(C)OCCC(=O)Nc1ccc2[nH]c(=S)oc2c1.
What is the InChIKey of 3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide?
The InChIKey is ZUYGQNOAFUWEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-8(2)17-6-5-12(16)14-9-3-4-10-11(7-9)18-13(19)15-10/h3-4,7-8H,5-6H2,1-2H3,(H,14,16)(H,15,19).
What are the key properties of 3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide?
3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide has a molecular weight of 280.35 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxy-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)propanamide is sourced from PubChem (CID 99717112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).