N-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide

C24H21N3O3S — CID 54859519

IUPACN-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NC(=S)Nc2ccc(Cc3nc4ccccc4o3)cc2)c1
InChIInChI=1S/C24H21N3O3S/c1-16-5-4-6-19(13-16)29-15-22(28)27-24(31)25-18-11-9-17(10-12-18)14-23-26-20-7-2-3-8-21(20)30-23/h2-13H,14-15H2,1H3,(H2,25,27,28,31)
InChIKeyINCKOYQHYJLKPF-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.62
Rot. Bonds6

About N-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide

N-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide (PubChem CID 54859519) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
PubChem CID54859519
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC NameN-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NC(=S)Nc2ccc(Cc3nc4ccccc4o3)cc2)c1
InChIInChI=1S/C24H21N3O3S/c1-16-5-4-6-19(13-16)29-15-22(28)27-24(31)25-18-11-9-17(10-12-18)14-23-26-20-7-2-3-8-21(20)30-23/h2-13H,14-15H2,1H3,(H2,25,27,28,31)
InChIKeyINCKOYQHYJLKPF-UHFFFAOYSA-N
XLogP4.62
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.62
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-(3-methylphenoxy)-N-[[4-[(5-propan-2-yl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
CID 54859693
2-(4-chloro-3,5-dimethylphenoxy)-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
CID 54859843
2-(3,5-dimethylphenoxy)-N-[4-[(5-methyl-1,3-benzoxazol-2-yl)methyl]phenyl]acetamide
CID 54858831
N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-2-(2-chlorophenoxy)acetamide
CID 54859639
2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
CID 54859631
N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 920459
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 5118112
N-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 54858624
2-(2-bromo-4,6-dimethylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
CID 54859402
N-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 5259184
N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]-2-(4-methylphenoxy)acetamide
CID 54858611

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide (CID 54859519) is N-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)NC(=S)Nc2ccc(Cc3nc4ccccc4o3)cc2)c1.
What is the InChIKey of N-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide?
The InChIKey is INCKOYQHYJLKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-16-5-4-6-19(13-16)29-15-22(28)27-24(31)25-18-11-9-17(10-12-18)14-23-26-20-7-2-3-8-21(20)30-23/h2-13H,14-15H2,1H3,(H2,25,27,28,31).
What are the key properties of N-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide?
N-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 431.52 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzoxazol-2-ylmethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 54859519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).