(5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C18H14FN3O4S — CID 94188814

IUPAC(5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESN#Cc1ccc(CS(=O)(=O)NC(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)cc1
InChIInChI=1S/C18H14FN3O4S/c19-15-3-1-2-14(8-15)16-9-17(26-21-16)18(23)22-27(24,25)11-13-6-4-12(10-20)5-7-13/h1-8,17H,9,11H2,(H,22,23)/t17-/m0/s1
InChIKeyNNFQBOUPJAGOAR-KRWDZBQOSA-N
MW387.39 g/mol
LogP1.84
Rot. Bonds5

About (5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 94188814) has the molecular formula C18H14FN3O4S and a molecular weight of 387.39 g/mol. Its IUPAC name is (5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID94188814
Molecular FormulaC18H14FN3O4S
Molecular Weight387.39 g/mol
Exact Mass387.07
IUPAC Name(5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESN#Cc1ccc(CS(=O)(=O)NC(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)cc1
InChIInChI=1S/C18H14FN3O4S/c19-15-3-1-2-14(8-15)16-9-17(26-21-16)18(23)22-27(24,25)11-13-6-4-12(10-20)5-7-13/h1-8,17H,9,11H2,(H,22,23)/t17-/m0/s1
InChIKeyNNFQBOUPJAGOAR-KRWDZBQOSA-N
XLogP1.84
TPSA108.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 94188814) is (5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is N#Cc1ccc(CS(=O)(=O)NC(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)cc1.
What is the InChIKey of (5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is NNFQBOUPJAGOAR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H14FN3O4S/c19-15-3-1-2-14(8-15)16-9-17(26-21-16)18(23)22-27(24,25)11-13-6-4-12(10-20)5-7-13/h1-8,17H,9,11H2,(H,22,23)/t17-/m0/s1.
What are the key properties of (5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 387.39 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(4-cyanophenyl)methylsulfonyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 94188814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).