2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide

C24H21N3O3S — CID 22779464

IUPAC2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1C
InChIInChI=1S/C24H21N3O3S/c1-14-8-11-21-19(12-14)25-23(30-21)16-10-9-15(2)18(13-16)26-24(31)27-22(28)17-6-4-5-7-20(17)29-3/h4-13H,1-3H3,(H2,26,27,28,31)
InChIKeyBIUPBTGYYQMUCY-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.25
Rot. Bonds4

About 2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide

2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 22779464) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID22779464
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1C
InChIInChI=1S/C24H21N3O3S/c1-14-8-11-21-19(12-14)25-23(30-21)16-10-9-15(2)18(13-16)26-24(31)27-22(28)17-6-4-5-7-20(17)29-3/h4-13H,1-3H3,(H2,26,27,28,31)
InChIKeyBIUPBTGYYQMUCY-UHFFFAOYSA-N
XLogP5.25
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.25
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-methoxy-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1139533
2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 4270396
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide
CID 4265600
5-chloro-N-[[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2284680
N-[(2,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 883609
2,4-dimethoxy-N-[[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 17098927
N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17104455
3-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 2217577
2,6-dimethoxy-N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1259106
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide
CID 3362946
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 17092510
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 5014240

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (CID 22779464) is 2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is COc1ccccc1C(=O)NC(=S)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1C.
What is the InChIKey of 2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is BIUPBTGYYQMUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-14-8-11-21-19(12-14)25-23(30-21)16-10-9-15(2)18(13-16)26-24(31)27-22(28)17-6-4-5-7-20(17)29-3/h4-13H,1-3H3,(H2,26,27,28,31).
What are the key properties of 2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 431.52 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 22779464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).