(6S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

C28H24F3N3O4S — CID 1128922

IUPAC(6S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2cccc(C(F)(F)F)c2)S1
InChIInChI=1S/C28H24F3N3O4S/c29-28(30,31)20-7-4-8-21(14-20)33-27-34(16-19-9-10-22-23(13-19)38-17-37-22)25(35)15-24(39-27)26(36)32-12-11-18-5-2-1-3-6-18/h1-10,13-14,24H,11-12,15-17H2,(H,32,36)/b33-27-/t24-/m0/s1
InChIKeyKUZHHWYOLKZDSE-LMQTZDNFSA-N
MW555.58 g/mol
LogP5.31
Rot. Bonds7

About (6S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

(6S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 1128922) has the molecular formula C28H24F3N3O4S and a molecular weight of 555.58 g/mol. Its IUPAC name is (6S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
PubChem CID1128922
Molecular FormulaC28H24F3N3O4S
Molecular Weight555.58 g/mol
Exact Mass555.14
IUPAC Name(6S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2cccc(C(F)(F)F)c2)S1
InChIInChI=1S/C28H24F3N3O4S/c29-28(30,31)20-7-4-8-21(14-20)33-27-34(16-19-9-10-22-23(13-19)38-17-37-22)25(35)15-24(39-27)26(36)32-12-11-18-5-2-1-3-6-18/h1-10,13-14,24H,11-12,15-17H2,(H,32,36)/b33-27-/t24-/m0/s1
InChIKeyKUZHHWYOLKZDSE-LMQTZDNFSA-N
XLogP5.31
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 1128922) is (6S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is O=C(NCCc1ccccc1)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2cccc(C(F)(F)F)c2)S1.
What is the InChIKey of (6S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
The InChIKey is KUZHHWYOLKZDSE-LMQTZDNFSA-N. The full InChI is InChI=1S/C28H24F3N3O4S/c29-28(30,31)20-7-4-8-21(14-20)33-27-34(16-19-9-10-22-23(13-19)38-17-37-22)25(35)15-24(39-27)26(36)32-12-11-18-5-2-1-3-6-18/h1-10,13-14,24H,11-12,15-17H2,(H,32,36)/b33-27-/t24-/m0/s1.
What are the key properties of (6S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 555.58 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(2-phenylethyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1128922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).