N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide

C25H23N3O2S — CID 5144160

IUPACN-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
SMILESCCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cc(C)cc(C)c4)c3)nc2c1
InChIInChI=1S/C25H23N3O2S/c1-4-17-8-9-22-21(13-17)27-24(30-22)18-6-5-7-20(14-18)26-25(31)28-23(29)19-11-15(2)10-16(3)12-19/h5-14H,4H2,1-3H3,(H2,26,28,29,31)
InChIKeyPWKNPSACUJAQHH-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.80
Rot. Bonds4

About N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide

N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide (PubChem CID 5144160) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
PubChem CID5144160
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC NameN-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
SMILESCCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cc(C)cc(C)c4)c3)nc2c1
InChIInChI=1S/C25H23N3O2S/c1-4-17-8-9-22-21(13-17)27-24(30-22)18-6-5-7-20(14-18)26-25(31)28-23(29)19-11-15(2)10-16(3)12-19/h5-14H,4H2,1-3H3,(H2,26,28,29,31)
InChIKeyPWKNPSACUJAQHH-UHFFFAOYSA-N
XLogP5.80
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide 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-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138940
N-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethylbenzamide
CID 23097878
3,5-dimethyl-N-[(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)carbamothioyl]benzamide
CID 22782709
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]pyridine-4-carboxamide
CID 777133
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxybenzamide
CID 1364095
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 17100843
2,6-dimethoxy-N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1259106
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-fluorobenzamide
CID 1363898
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048278
N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxy-3-methylbenzamide
CID 17027173
N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113508
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 19631064

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide (CID 5144160) is N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide is CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cc(C)cc(C)c4)c3)nc2c1.
What is the InChIKey of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide?
The InChIKey is PWKNPSACUJAQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-4-17-8-9-22-21(13-17)27-24(30-22)18-6-5-7-20(14-18)26-25(31)28-23(29)19-11-15(2)10-16(3)12-19/h5-14H,4H2,1-3H3,(H2,26,28,29,31).
What are the key properties of N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide?
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide has a molecular weight of 429.55 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 5144160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).