3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide

C24H20ClN3O2S — CID 54859964

IUPAC3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
SMILESCc1cc2nc(Cc3ccc(NC(=S)NC(=O)c4cccc(Cl)c4)cc3)oc2cc1C
InChIInChI=1S/C24H20ClN3O2S/c1-14-10-20-21(11-15(14)2)30-22(27-20)12-16-6-8-19(9-7-16)26-24(31)28-23(29)17-4-3-5-18(25)13-17/h3-11,13H,12H2,1-2H3,(H2,26,28,29,31)
InChIKeyMQOYHXAYURMEDI-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.82
Rot. Bonds4

About 3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide

3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide (PubChem CID 54859964) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
PubChem CID54859964
Molecular FormulaC24H20ClN3O2S
Molecular Weight449.96 g/mol
Exact Mass449.10
IUPAC Name3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
SMILESCc1cc2nc(Cc3ccc(NC(=S)NC(=O)c4cccc(Cl)c4)cc3)oc2cc1C
InChIInChI=1S/C24H20ClN3O2S/c1-14-10-20-21(11-15(14)2)30-22(27-20)12-16-6-8-19(9-7-16)26-24(31)28-23(29)17-4-3-5-18(25)13-17/h3-11,13H,12H2,1-2H3,(H2,26,28,29,31)
InChIKeyMQOYHXAYURMEDI-UHFFFAOYSA-N
XLogP5.82
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide 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

4-tert-butyl-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859980
N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methylbenzamide
CID 54859479
N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide
CID 54859397
2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
CID 54859843
4-chloro-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859406
3-methoxy-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859707
3-chloro-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278747
N-[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-3,4,5-trimethoxybenzamide
CID 54858591
N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 54859331
N-[[4-[(5,7-dichloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 54859634
N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 54859298
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide (CID 54859964) is 3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide is Cc1cc2nc(Cc3ccc(NC(=S)NC(=O)c4cccc(Cl)c4)cc3)oc2cc1C.
What is the InChIKey of 3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide?
The InChIKey is MQOYHXAYURMEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c1-14-10-20-21(11-15(14)2)30-22(27-20)12-16-6-8-19(9-7-16)26-24(31)28-23(29)17-4-3-5-18(25)13-17/h3-11,13H,12H2,1-2H3,(H2,26,28,29,31).
What are the key properties of 3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide?
3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide has a molecular weight of 449.96 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 54859964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).