[2-[[2-amino-6-[(2-imino-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate

C25H30ClN5O3S — CID 170537526

IUPAC[2-[[2-amino-6-[(2-imino-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate
SMILES[H]/N=c1\occn1Cc1cccc(N)c1NC(=S)NC(C)(COC(=O)C(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C25H30ClN5O3S/c1-24(2,3)21(32)34-15-25(4,17-8-6-9-18(26)13-17)30-23(35)29-20-16(7-5-10-19(20)27)14-31-11-12-33-22(31)28/h5-13,28H,14-15,27H2,1-4H3,(H2,29,30,35)/b28-22-
InChIKeySTEMPFRXVAIAHB-SLMZUGIISA-N
MW516.07 g/mol
LogP4.64
Rot. Bonds7

About [2-[[2-amino-6-[(2-imino-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate

[2-[[2-amino-6-[(2-imino-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate (PubChem CID 170537526) has the molecular formula C25H30ClN5O3S and a molecular weight of 516.07 g/mol. Its IUPAC name is [2-[[2-amino-6-[(2-imino-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[[2-amino-6-[(2-imino-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate
PubChem CID170537526
Molecular FormulaC25H30ClN5O3S
Molecular Weight516.07 g/mol
Exact Mass515.18
IUPAC Name[2-[[2-amino-6-[(2-imino-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate
SMILES[H]/N=c1\occn1Cc1cccc(N)c1NC(=S)NC(C)(COC(=O)C(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C25H30ClN5O3S/c1-24(2,3)21(32)34-15-25(4,17-8-6-9-18(26)13-17)30-23(35)29-20-16(7-5-10-19(20)27)14-31-11-12-33-22(31)28/h5-13,28H,14-15,27H2,1-4H3,(H2,29,30,35)/b28-22-
InChIKeySTEMPFRXVAIAHB-SLMZUGIISA-N
XLogP4.64
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.07
LogP ≤ 54.64
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-6-[(2-imino-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[[2-amino-6-[(2-imino-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate (CID 170537526) is [2-[[2-amino-6-[(2-imino-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[[2-amino-6-[(2-imino-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[[2-amino-6-[(2-imino-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate is [H]/N=c1\occn1Cc1cccc(N)c1NC(=S)NC(C)(COC(=O)C(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of [2-[[2-amino-6-[(2-imino-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate?
The InChIKey is STEMPFRXVAIAHB-SLMZUGIISA-N. The full InChI is InChI=1S/C25H30ClN5O3S/c1-24(2,3)21(32)34-15-25(4,17-8-6-9-18(26)13-17)30-23(35)29-20-16(7-5-10-19(20)27)14-31-11-12-33-22(31)28/h5-13,28H,14-15,27H2,1-4H3,(H2,29,30,35)/b28-22-.
What are the key properties of [2-[[2-amino-6-[(2-imino-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate?
[2-[[2-amino-6-[(2-imino-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate has a molecular weight of 516.07 g/mol, XLogP of 4.64, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-6-[(2-imino-1,3-oxazol-3-yl)methyl]phenyl]carbamothioylamino]-2-(3-chlorophenyl)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 170537526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).