2-methyl-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide

C17H16N4O2S — CID 6457333

IUPAC2-methyl-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
SMILESCC(C)C(=O)NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIInChI=1S/C17H16N4O2S/c1-10(2)15(22)21-17(24)19-12-3-4-14-13(9-12)20-16(23-14)11-5-7-18-8-6-11/h3-10H,1-2H3,(H2,19,21,22,24)
InChIKeyHSJJGDOLRMVGNO-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.36
Rot. Bonds3

About 2-methyl-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide

2-methyl-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide (PubChem CID 6457333) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-methyl-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
PubChem CID6457333
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name2-methyl-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
SMILESCC(C)C(=O)NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIInChI=1S/C17H16N4O2S/c1-10(2)15(22)21-17(24)19-12-3-4-14-13(9-12)20-16(23-14)11-5-7-18-8-6-11/h3-10H,1-2H3,(H2,19,21,22,24)
InChIKeyHSJJGDOLRMVGNO-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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Related Compounds

2-methyl-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 17099656
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 17099655
N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 19631776
N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 19631777
(2S)-2-phenyl-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide
CID 71662588
2,2-dimethyl-N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide
CID 17099835
2-(3-chlorophenyl)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide
CID 73296653
2-methyl-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]propanamide
CID 2993852
2-methyl-N-[(2-oxochromen-6-yl)carbamothioyl]propanamide
CID 953736
N-[(2-phenyl-1,3-benzoxazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1340360
(2S)-2-(naphthalen-1-ylamino)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide
CID 71662776
(2R)-2-(2,3-dimethoxyphenoxy)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide
CID 73296650

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide?
The IUPAC name of 2-methyl-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide (CID 6457333) is 2-methyl-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide.
What is the SMILES notation for 2-methyl-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide?
The canonical SMILES for 2-methyl-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide is CC(C)C(=O)NC(=S)Nc1ccc2oc(-c3ccncc3)nc2c1.
What is the InChIKey of 2-methyl-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide?
The InChIKey is HSJJGDOLRMVGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-10(2)15(22)21-17(24)19-12-3-4-14-13(9-12)20-16(23-14)11-5-7-18-8-6-11/h3-10H,1-2H3,(H2,19,21,22,24).
What are the key properties of 2-methyl-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide?
2-methyl-N-[(2-pyridin-4-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-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]propanamide is sourced from PubChem (CID 6457333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).