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

C25H29ClFN5O3S — CID 170537609

IUPAC[2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamothioylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(C)(NC(=S)Nc1cccc(CNc2ncco2)c1N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H29ClFN5O3S/c1-24(2,3)21(33)35-14-25(4,16-8-9-18(27)17(26)12-16)32-23(36)31-19-7-5-6-15(20(19)28)13-30-22-29-10-11-34-22/h5-12H,13-14,28H2,1-4H3,(H,29,30)(H2,31,32,36)
InChIKeyVTWCUWQUIJDJEF-UHFFFAOYSA-N
MW534.06 g/mol
LogP5.45
Rot. Bonds8

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

[2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamothioylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate (PubChem CID 170537609) has the molecular formula C25H29ClFN5O3S and a molecular weight of 534.06 g/mol. Its IUPAC name is [2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamothioylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamothioylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate
PubChem CID170537609
Molecular FormulaC25H29ClFN5O3S
Molecular Weight534.06 g/mol
Exact Mass533.17
IUPAC Name[2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamothioylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(C)(NC(=S)Nc1cccc(CNc2ncco2)c1N)c1ccc(F)c(Cl)c1
InChIInChI=1S/C25H29ClFN5O3S/c1-24(2,3)21(33)35-14-25(4,16-8-9-18(27)17(26)12-16)32-23(36)31-19-7-5-6-15(20(19)28)13-30-22-29-10-11-34-22/h5-12H,13-14,28H2,1-4H3,(H,29,30)(H2,31,32,36)
InChIKeyVTWCUWQUIJDJEF-UHFFFAOYSA-N
XLogP5.45
TPSA114.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.06
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamothioylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamothioylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate (CID 170537609) is [2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamothioylamino]-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]carbamothioylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamothioylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(C)(NC(=S)Nc1cccc(CNc2ncco2)c1N)c1ccc(F)c(Cl)c1.
What is the InChIKey of [2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamothioylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate?
The InChIKey is VTWCUWQUIJDJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O3S/c1-24(2,3)21(33)35-14-25(4,16-8-9-18(27)17(26)12-16)32-23(36)31-19-7-5-6-15(20(19)28)13-30-22-29-10-11-34-22/h5-12H,13-14,28H2,1-4H3,(H,29,30)(H2,31,32,36).
What are the key properties of [2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamothioylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate?
[2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamothioylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate has a molecular weight of 534.06 g/mol, XLogP of 5.45, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-3-[(1,3-oxazol-2-ylamino)methyl]phenyl]carbamothioylamino]-2-(3-chloro-4-fluorophenyl)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 170537609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).