4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline

C27H27FN4O2S — CID 143677606

IUPAC4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(O[C@H](c2ccccc2)C(C)NSc2c(C)noc2C)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C27H27FN4O2S/c1-17(32-35-27-18(2)31-34-19(27)3)26(20-7-5-4-6-8-20)33-24-13-14-25(21(15-24)16-29)30-23-11-9-22(28)10-12-23/h4-17,26,29-30,32H,1-3H3/b29-16+/t17?,26-/m0/s1
InChIKeyNBYPSLCVQSSZRP-QMPGVTPSSA-N
MW490.60 g/mol
LogP6.98
Rot. Bonds10

About 4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline

4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline (PubChem CID 143677606) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline.

Molecular Properties

Compound Name4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline
PubChem CID143677606
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC Name4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(O[C@H](c2ccccc2)C(C)NSc2c(C)noc2C)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C27H27FN4O2S/c1-17(32-35-27-18(2)31-34-19(27)3)26(20-7-5-4-6-8-20)33-24-13-14-25(21(15-24)16-29)30-23-11-9-22(28)10-12-23/h4-17,26,29-30,32H,1-3H3/b29-16+/t17?,26-/m0/s1
InChIKeyNBYPSLCVQSSZRP-QMPGVTPSSA-N
XLogP6.98
TPSA83.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline?
The IUPAC name of 4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline (CID 143677606) is 4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline.
What is the SMILES notation for 4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline?
The canonical SMILES for 4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline is [H]/N=C/c1cc(O[C@H](c2ccccc2)C(C)NSc2c(C)noc2C)ccc1Nc1ccc(F)cc1.
What is the InChIKey of 4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline?
The InChIKey is NBYPSLCVQSSZRP-QMPGVTPSSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-17(32-35-27-18(2)31-34-19(27)3)26(20-7-5-4-6-8-20)33-24-13-14-25(21(15-24)16-29)30-23-11-9-22(28)10-12-23/h4-17,26,29-30,32H,1-3H3/b29-16+/t17?,26-/m0/s1.
What are the key properties of 4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline?
4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline has a molecular weight of 490.60 g/mol, XLogP of 6.98, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanylamino]-1-phenylpropoxy]-N-(4-fluorophenyl)-2-methanimidoylaniline is sourced from PubChem (CID 143677606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).