N-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide

C25H23N3O2S2 — CID 15681514

IUPACN-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide
SMILESCN(C)c1ccc([C@H]2SC(=S)N(c3ccccc3)C(=O)[C@H]2NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H23N3O2S2/c1-27(2)19-15-13-17(14-16-19)22-21(26-23(29)18-9-5-3-6-10-18)24(30)28(25(31)32-22)20-11-7-4-8-12-20/h3-16,21-22H,1-2H3,(H,26,29)/t21-,22+/m0/s1
InChIKeyUNLAKHVMQUEMPH-FCHUYYIVSA-N
MW461.61 g/mol
LogP4.66
Rot. Bonds5

About N-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide

N-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide (PubChem CID 15681514) has the molecular formula C25H23N3O2S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide.

Molecular Properties

Compound NameN-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide
PubChem CID15681514
Molecular FormulaC25H23N3O2S2
Molecular Weight461.61 g/mol
Exact Mass461.12
IUPAC NameN-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide
SMILESCN(C)c1ccc([C@H]2SC(=S)N(c3ccccc3)C(=O)[C@H]2NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H23N3O2S2/c1-27(2)19-15-13-17(14-16-19)22-21(26-23(29)18-9-5-3-6-10-18)24(30)28(25(31)32-22)20-11-7-4-8-12-20/h3-16,21-22H,1-2H3,(H,26,29)/t21-,22+/m0/s1
InChIKeyUNLAKHVMQUEMPH-FCHUYYIVSA-N
XLogP4.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(5R,6R)-6-(4-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide
CID 10624666
2-[[2-[[(5R,6R)-5-benzamido-4-oxo-3,6-diphenyl-1,3-thiazinan-2-ylidene]amino]acetyl]amino]propanoic acid
CID 10506392
N-[(5S,6S)-6-(4-chlorophenyl)-4-oxo-2-sulfanylidene-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-thiazinan-5-yl]benzamide
CID 23239070
4-(dimethylamino)-N-(2-oxo-1-phenylpyrrolidin-3-yl)benzamide
CID 71839219
[(3R,4S)-4-benzoyloxy-1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126295440
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CID 14648582
4-[(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 51656438
4-(dimethylamino)-N-(1-phenylpiperidin-4-yl)benzamide
CID 110745886
N-[(3R,4R)-2,5-dioxo-1,4-diphenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
CID 24814677
N-[(3R,4R)-4-(4-chlorophenyl)-2,5-dioxo-1-phenyl-3,4-dihydrothiochromeno[2,3-b]pyridin-3-yl]benzamide
CID 24814396
N-[2-[4-(dimethylamino)phenyl]benzotriazol-5-yl]benzamide
CID 1215874
(5Z)-3-(4-anilinophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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Frequently Asked Questions

What is the IUPAC name of N-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide?
The IUPAC name of N-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide (CID 15681514) is N-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide.
What is the SMILES notation for N-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide?
The canonical SMILES for N-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide is CN(C)c1ccc([C@H]2SC(=S)N(c3ccccc3)C(=O)[C@H]2NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide?
The InChIKey is UNLAKHVMQUEMPH-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H23N3O2S2/c1-27(2)19-15-13-17(14-16-19)22-21(26-23(29)18-9-5-3-6-10-18)24(30)28(25(31)32-22)20-11-7-4-8-12-20/h3-16,21-22H,1-2H3,(H,26,29)/t21-,22+/m0/s1.
What are the key properties of N-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide?
N-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide has a molecular weight of 461.61 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6R)-6-[4-(dimethylamino)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazinan-5-yl]benzamide is sourced from PubChem (CID 15681514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).