2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide

C20H13FN4O2S — CID 2281577

IUPAC2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccccc1F
InChIInChI=1S/C20H13FN4O2S/c21-15-6-2-1-5-14(15)18(26)25-20(28)23-13-7-8-17-16(10-13)24-19(27-17)12-4-3-9-22-11-12/h1-11H,(H2,23,25,26,28)
InChIKeyYBRPYOWETWDNPJ-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.16
Rot. Bonds3

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

2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide (PubChem CID 2281577) has the molecular formula C20H13FN4O2S and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
PubChem CID2281577
Molecular FormulaC20H13FN4O2S
Molecular Weight392.42 g/mol
Exact Mass392.07
IUPAC Name2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccccc1F
InChIInChI=1S/C20H13FN4O2S/c21-15-6-2-1-5-14(15)18(26)25-20(28)23-13-7-8-17-16(10-13)24-19(27-17)12-4-3-9-22-11-12/h1-11H,(H2,23,25,26,28)
InChIKeyYBRPYOWETWDNPJ-UHFFFAOYSA-N
XLogP4.16
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.16
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

4-chloro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 2269824
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide
CID 23095673
2-fluoro-N-(2-phenyl-1,3-benzoxazol-5-yl)benzamide
CID 718625
5-(3,4-dimethylphenyl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]furan-2-carboxamide
CID 5026947
(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamic acid
CID 175414286
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide
CID 1009733
2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 21209235
2-fluoro-N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1282251
(E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide
CID 17313285
3-fluoro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
CID 2996567
2-methoxy-3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
CID 2996116
5-(2-fluorophenyl)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 5104424

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide (CID 2281577) is 2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?
The InChIKey is YBRPYOWETWDNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O2S/c21-15-6-2-1-5-14(15)18(26)25-20(28)23-13-7-8-17-16(10-13)24-19(27-17)12-4-3-9-22-11-12/h1-11H,(H2,23,25,26,28).
What are the key properties of 2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide?
2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide has a molecular weight of 392.42 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 2281577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).