S-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate

C22H23N3O4S — CID 56532884

IUPACS-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCc1noc(C)c1COc1ccccc1C(=O)Nc1ccc(SC(=O)N(C)C)cc1
InChIInChI=1S/C22H23N3O4S/c1-14-19(15(2)29-24-14)13-28-20-8-6-5-7-18(20)21(26)23-16-9-11-17(12-10-16)30-22(27)25(3)4/h5-12H,13H2,1-4H3,(H,23,26)
InChIKeyVHAKSKJRZLFKDR-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.90
Rot. Bonds6

About S-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56532884) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is S-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56532884
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameS-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCc1noc(C)c1COc1ccccc1C(=O)Nc1ccc(SC(=O)N(C)C)cc1
InChIInChI=1S/C22H23N3O4S/c1-14-19(15(2)29-24-14)13-28-20-8-6-5-7-18(20)21(26)23-16-9-11-17(12-10-16)30-22(27)25(3)4/h5-12H,13H2,1-4H3,(H,23,26)
InChIKeyVHAKSKJRZLFKDR-UHFFFAOYSA-N
XLogP4.90
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-pyridin-4-ylbenzamide
CID 35828889
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 35892647
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 36743406
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(4-imidazol-1-ylphenyl)benzamide
CID 37182358
N-(3-bromophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 36900169
N-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 9465498
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[3-(hydroxymethyl)phenyl]benzamide
CID 112766562
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 30548406
N-[4-(4-chloropyrazol-1-yl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 29097272
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 35906655
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-prop-2-enylbenzamide
CID 30533521
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(3-nitrophenyl)benzamide
CID 36859413

Frequently Asked Questions

What is the IUPAC name of S-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56532884) is S-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate is Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccc(SC(=O)N(C)C)cc1.
What is the InChIKey of S-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is VHAKSKJRZLFKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-14-19(15(2)29-24-14)13-28-20-8-6-5-7-18(20)21(26)23-16-9-11-17(12-10-16)30-22(27)25(3)4/h5-12H,13H2,1-4H3,(H,23,26).
What are the key properties of S-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 425.51 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56532884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).