N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide

C25H23FN4O2S — CID 23095673

IUPACN-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide
SMILESCCN(CC)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4F)ccc3o2)cc1
InChIInChI=1S/C25H23FN4O2S/c1-3-30(4-2)18-12-9-16(10-13-18)24-28-21-15-17(11-14-22(21)32-24)27-25(33)29-23(31)19-7-5-6-8-20(19)26/h5-15H,3-4H2,1-2H3,(H2,27,29,31,33)
InChIKeyRQZUEHSUPTUAQB-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.61
Rot. Bonds6

About N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide

N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide (PubChem CID 23095673) has the molecular formula C25H23FN4O2S and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide
PubChem CID23095673
Molecular FormulaC25H23FN4O2S
Molecular Weight462.55 g/mol
Exact Mass462.15
IUPAC NameN-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide
SMILESCCN(CC)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4F)ccc3o2)cc1
InChIInChI=1S/C25H23FN4O2S/c1-3-30(4-2)18-12-9-16(10-13-18)24-28-21-15-17(11-14-22(21)32-24)27-25(33)29-23(31)19-7-5-6-8-20(19)26/h5-15H,3-4H2,1-2H3,(H2,27,29,31,33)
InChIKeyRQZUEHSUPTUAQB-UHFFFAOYSA-N
XLogP5.61
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]butanamide
CID 22775669
3,5-dibromo-N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 21172166
2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
CID 22777282
2-fluoro-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 2281577
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 21169614
2-bromo-N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 21209235
2-fluoro-N-(2-phenyl-1,3-benzoxazol-5-yl)benzamide
CID 718625
2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278958
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048278
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide
CID 1009733
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048259
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 2279693

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide?
The IUPAC name of N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide (CID 23095673) is N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide?
The canonical SMILES for N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide is CCN(CC)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4F)ccc3o2)cc1.
What is the InChIKey of N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide?
The InChIKey is RQZUEHSUPTUAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2S/c1-3-30(4-2)18-12-9-16(10-13-18)24-28-21-15-17(11-14-22(21)32-24)27-25(33)29-23(31)19-7-5-6-8-20(19)26/h5-15H,3-4H2,1-2H3,(H2,27,29,31,33).
What are the key properties of N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide?
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide has a molecular weight of 462.55 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide is sourced from PubChem (CID 23095673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).