[2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamoylsulfanylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate

C25H29ClFN5O4S — CID 170945396

IUPAC[2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamoylsulfanylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(C)(NSC(=O)Nc1cccc(CNc2ncco2)c1N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H29ClFN5O4S/c1-24(2,3)21(33)36-14-25(4,16-8-9-18(27)17(26)12-16)32-37-23(34)31-19-7-5-6-15(20(19)28)13-30-22-29-10-11-35-22/h5-12,32H,13-14,28H2,1-4H3,(H,29,30)(H,31,34)
InChIKeyYTAYLBBJXWLGNA-UHFFFAOYSA-N
MW550.06 g/mol
LogP5.94
Rot. Bonds9

About [2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamoylsulfanylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate

[2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamoylsulfanylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate (PubChem CID 170945396) has the molecular formula C25H29ClFN5O4S and a molecular weight of 550.06 g/mol. Its IUPAC name is [2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamoylsulfanylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamoylsulfanylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate
PubChem CID170945396
Molecular FormulaC25H29ClFN5O4S
Molecular Weight550.06 g/mol
Exact Mass549.16
IUPAC Name[2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamoylsulfanylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(C)(NSC(=O)Nc1cccc(CNc2ncco2)c1N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H29ClFN5O4S/c1-24(2,3)21(33)36-14-25(4,16-8-9-18(27)17(26)12-16)32-37-23(34)31-19-7-5-6-15(20(19)28)13-30-22-29-10-11-35-22/h5-12,32H,13-14,28H2,1-4H3,(H,29,30)(H,31,34)
InChIKeyYTAYLBBJXWLGNA-UHFFFAOYSA-N
XLogP5.94
TPSA131.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.06
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamoylsulfanylamino]-2-(4-chloro-3-fluorophenyl)propyl] 2,2-dimethylpropanoate
CID 170945387
[2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamothioylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate
CID 170537609
[2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate
CID 165141631
N-[(2-chloro-3-pyridinyl)methyl]-1,3-oxazol-2-amine
CID 131107377
methyl 3-(3-chloro-4-fluorophenyl)-3-hydroxy-2-methylbutanoate
CID 55071407
N-(3-chloro-4-fluorophenyl)-2-[(2-methylphenyl)methylamino]pyridine-4-carboxamide
CID 109169709
2-(3-chloro-4-fluorophenyl)-3-fluoro-N-(1,3-oxazol-2-yl)pyridine-4-carboxamide
CID 162429861
ethyl 2-(3-chloro-4-fluorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 83411281
N-(3-chloro-4-fluorophenyl)-5-[(2-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189536
3-(3-chloro-4-fluorophenoxy)-2-hydroxy-2-methyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 87877442
4-amino-3-(3-chloro-4-fluorophenyl)-3,4-dimethylpentanoic acid
CID 66089545
[2-[[2-amino-6-[(dimethylcarbamoylamino)methyl]phenyl]sulfanylcarbamoylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate
CID 176654422

Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamoylsulfanylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamoylsulfanylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate (CID 170945396) is [2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamoylsulfanylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamoylsulfanylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamoylsulfanylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(C)(NSC(=O)Nc1cccc(CNc2ncco2)c1N)c1ccc(F)c(Cl)c1.
What is the InChIKey of [2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamoylsulfanylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate?
The InChIKey is YTAYLBBJXWLGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O4S/c1-24(2,3)21(33)36-14-25(4,16-8-9-18(27)17(26)12-16)32-37-23(34)31-19-7-5-6-15(20(19)28)13-30-22-29-10-11-35-22/h5-12,32H,13-14,28H2,1-4H3,(H,29,30)(H,31,34).
What are the key properties of [2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamoylsulfanylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate?
[2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamoylsulfanylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate has a molecular weight of 550.06 g/mol, XLogP of 5.94, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamoylsulfanylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 170945396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).