N-sulfanyl-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide

C15H11F3N2O2S — CID 139409215

IUPACN-sulfanyl-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide
SMILESO=C(NS)c1ccc(C2=NO[C@H](C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C15H11F3N2O2S/c16-15(17,18)13-7-12(19-22-13)10-5-6-11(14(21)20-23)9-4-2-1-3-8(9)10/h1-6,13,23H,7H2,(H,20,21)/t13-/m0/s1
InChIKeyUMSSRNUTIANSIG-ZDUSSCGKSA-N
MW340.33 g/mol
LogP3.47
Rot. Bonds2

About N-sulfanyl-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide

N-sulfanyl-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide (PubChem CID 139409215) has the molecular formula C15H11F3N2O2S and a molecular weight of 340.33 g/mol. Its IUPAC name is N-sulfanyl-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-sulfanyl-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide
PubChem CID139409215
Molecular FormulaC15H11F3N2O2S
Molecular Weight340.33 g/mol
Exact Mass340.05
IUPAC NameN-sulfanyl-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide
SMILESO=C(NS)c1ccc(C2=NO[C@H](C(F)(F)F)C2)c2ccccc12
InChIInChI=1S/C15H11F3N2O2S/c16-15(17,18)13-7-12(19-22-13)10-5-6-11(14(21)20-23)9-4-2-1-3-8(9)10/h1-6,13,23H,7H2,(H,20,21)/t13-/m0/s1
InChIKeyUMSSRNUTIANSIG-ZDUSSCGKSA-N
XLogP3.47
TPSA50.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-sulfanyl-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide?
The IUPAC name of N-sulfanyl-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide (CID 139409215) is N-sulfanyl-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-sulfanyl-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-sulfanyl-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide is O=C(NS)c1ccc(C2=NO[C@H](C(F)(F)F)C2)c2ccccc12.
What is the InChIKey of N-sulfanyl-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide?
The InChIKey is UMSSRNUTIANSIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H11F3N2O2S/c16-15(17,18)13-7-12(19-22-13)10-5-6-11(14(21)20-23)9-4-2-1-3-8(9)10/h1-6,13,23H,7H2,(H,20,21)/t13-/m0/s1.
What are the key properties of N-sulfanyl-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide?
N-sulfanyl-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide has a molecular weight of 340.33 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-sulfanyl-4-[(5S)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 139409215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).