2-methyl-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide

C17H16N4O2S — CID 2994212

IUPAC2-methyl-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
SMILESCC(C)C(=O)NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1
InChIInChI=1S/C17H16N4O2S/c1-10(2)15(22)21-17(24)19-12-5-6-14-13(8-12)20-16(23-14)11-4-3-7-18-9-11/h3-10H,1-2H3,(H2,19,21,22,24)
InChIKeyIMOBFBFGGPAPQQ-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.36
Rot. Bonds3

About 2-methyl-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide

2-methyl-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide (PubChem CID 2994212) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-methyl-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
PubChem CID2994212
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name2-methyl-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
SMILESCC(C)C(=O)NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1
InChIInChI=1S/C17H16N4O2S/c1-10(2)15(22)21-17(24)19-12-5-6-14-13(8-12)20-16(23-14)11-4-3-7-18-9-11/h3-10H,1-2H3,(H2,19,21,22,24)
InChIKeyIMOBFBFGGPAPQQ-UHFFFAOYSA-N
XLogP3.36
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-methyl-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide?
The IUPAC name of 2-methyl-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide (CID 2994212) is 2-methyl-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide.
What is the SMILES notation for 2-methyl-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide?
The canonical SMILES for 2-methyl-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide is CC(C)C(=O)NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1.
What is the InChIKey of 2-methyl-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide?
The InChIKey is IMOBFBFGGPAPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-10(2)15(22)21-17(24)19-12-5-6-14-13(8-12)20-16(23-14)11-4-3-7-18-9-11/h3-10H,1-2H3,(H2,19,21,22,24).
What are the key properties of 2-methyl-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide?
2-methyl-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide has a molecular weight of 340.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide is sourced from PubChem (CID 2994212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).