[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate

C24H24FN3O3S — CID 59544802

IUPAC[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate
SMILESCC[C@H](NC(=O)O[C@@H](C)c1ccc(C(=O)Nc2ccccc2S)cc1)c1cncc(F)c1
InChIInChI=1S/C24H24FN3O3S/c1-3-20(18-12-19(25)14-26-13-18)28-24(30)31-15(2)16-8-10-17(11-9-16)23(29)27-21-6-4-5-7-22(21)32/h4-15,20,32H,3H2,1-2H3,(H,27,29)(H,28,30)/t15-,20-/m0/s1
InChIKeyAKNVUOLRFJUFIY-YWZLYKJASA-N
MW453.54 g/mol
LogP5.70
Rot. Bonds7

About [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate

[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate (PubChem CID 59544802) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate
PubChem CID59544802
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Name[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate
SMILESCC[C@H](NC(=O)O[C@@H](C)c1ccc(C(=O)Nc2ccccc2S)cc1)c1cncc(F)c1
InChIInChI=1S/C24H24FN3O3S/c1-3-20(18-12-19(25)14-26-13-18)28-24(30)31-15(2)16-8-10-17(11-9-16)23(29)27-21-6-4-5-7-22(21)32/h4-15,20,32H,3H2,1-2H3,(H,27,29)(H,28,30)/t15-,20-/m0/s1
InChIKeyAKNVUOLRFJUFIY-YWZLYKJASA-N
XLogP5.70
TPSA80.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate?
The IUPAC name of [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate (CID 59544802) is [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate.
What is the SMILES notation for [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate?
The canonical SMILES for [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate is CC[C@H](NC(=O)O[C@@H](C)c1ccc(C(=O)Nc2ccccc2S)cc1)c1cncc(F)c1.
What is the InChIKey of [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate?
The InChIKey is AKNVUOLRFJUFIY-YWZLYKJASA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-3-20(18-12-19(25)14-26-13-18)28-24(30)31-15(2)16-8-10-17(11-9-16)23(29)27-21-6-4-5-7-22(21)32/h4-15,20,32H,3H2,1-2H3,(H,27,29)(H,28,30)/t15-,20-/m0/s1.
What are the key properties of [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate?
[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate has a molecular weight of 453.54 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-(5-fluoro-3-pyridinyl)propyl]carbamate is sourced from PubChem (CID 59544802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).