2-[4-(dimethylamino)phenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one

C18H21N3OS — CID 3316017

IUPAC2-[4-(dimethylamino)phenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one
SMILESCN(C)c1ccc(C2SCCC(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C18H21N3OS/c1-20(2)16-7-5-15(6-8-16)18-21(17(22)9-11-23-18)13-14-4-3-10-19-12-14/h3-8,10,12,18H,9,11,13H2,1-2H3
InChIKeyNJZBOEHNYZJVEQ-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.31
Rot. Bonds4

About 2-[4-(dimethylamino)phenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one

2-[4-(dimethylamino)phenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one (PubChem CID 3316017) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one
PubChem CID3316017
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name2-[4-(dimethylamino)phenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one
SMILESCN(C)c1ccc(C2SCCC(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C18H21N3OS/c1-20(2)16-7-5-15(6-8-16)18-21(17(22)9-11-23-18)13-14-4-3-10-19-12-14/h3-8,10,12,18H,9,11,13H2,1-2H3
InChIKeyNJZBOEHNYZJVEQ-UHFFFAOYSA-N
XLogP3.31
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one
CID 3843485
3-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3303570
2-pyridin-3-yl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
CID 2732021
5-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 132597790
3-[[4-(dimethylamino)phenyl]methyl]-2-(3-ethoxyphenyl)-1,3-thiazolidin-4-one
CID 3836068
(2S)-3-[(4-chlorophenyl)methyl]-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 6924944
2-propyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
CID 74224086
3-[[4-(dimethylamino)phenyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 3860254
(3S,6S)-3,6-dimethyl-1,4-bis(pyridin-3-ylmethyl)piperazine-2,5-dione
CID 155810252
2-(4-methylsulfanylphenyl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one
CID 3477965
(2S)-3-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-1,3-thiazolidin-4-one
CID 6925536
6-(dimethylamino)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-1-carbonitrile
CID 110448449

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one (CID 3316017) is 2-[4-(dimethylamino)phenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one is CN(C)c1ccc(C2SCCC(=O)N2Cc2cccnc2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one?
The InChIKey is NJZBOEHNYZJVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-20(2)16-7-5-15(6-8-16)18-21(17(22)9-11-23-18)13-14-4-3-10-19-12-14/h3-8,10,12,18H,9,11,13H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one?
2-[4-(dimethylamino)phenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one has a molecular weight of 327.45 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-3-(pyridin-3-ylmethyl)-1,3-thiazinan-4-one is sourced from PubChem (CID 3316017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).