(5S)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide

C19H17FN2O2S — CID 95058606

IUPAC(5S)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@H]1CCSc2c(F)cccc21)C1=NO[C@H](c2ccccc2)C1
InChIInChI=1S/C19H17FN2O2S/c20-14-8-4-7-13-15(9-10-25-18(13)14)21-19(23)16-11-17(24-22-16)12-5-2-1-3-6-12/h1-8,15,17H,9-11H2,(H,21,23)/t15-,17-/m0/s1
InChIKeyYKHCVTFRCSDLPC-RDJZCZTQSA-N
MW356.42 g/mol
LogP4.00
Rot. Bonds3

About (5S)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide

(5S)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 95058606) has the molecular formula C19H17FN2O2S and a molecular weight of 356.42 g/mol. Its IUPAC name is (5S)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID95058606
Molecular FormulaC19H17FN2O2S
Molecular Weight356.42 g/mol
Exact Mass356.10
IUPAC Name(5S)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@H]1CCSc2c(F)cccc21)C1=NO[C@H](c2ccccc2)C1
InChIInChI=1S/C19H17FN2O2S/c20-14-8-4-7-13-15(9-10-25-18(13)14)21-19(23)16-11-17(24-22-16)12-5-2-1-3-6-12/h1-8,15,17H,9-11H2,(H,21,23)/t15-,17-/m0/s1
InChIKeyYKHCVTFRCSDLPC-RDJZCZTQSA-N
XLogP4.00
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of (5S)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 95058606) is (5S)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for (5S)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for (5S)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide is O=C(N[C@H]1CCSc2c(F)cccc21)C1=NO[C@H](c2ccccc2)C1.
What is the InChIKey of (5S)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is YKHCVTFRCSDLPC-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H17FN2O2S/c20-14-8-4-7-13-15(9-10-25-18(13)14)21-19(23)16-11-17(24-22-16)12-5-2-1-3-6-12/h1-8,15,17H,9-11H2,(H,21,23)/t15-,17-/m0/s1.
What are the key properties of (5S)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
(5S)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 356.42 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 95058606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).