3-(dimethylamino)propyl N-[3-[[5-(3,5-difluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate

C22H24F2N4O3S — CID 16734411

IUPAC3-(dimethylamino)propyl N-[3-[[5-(3,5-difluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCOC(=O)Nc1cccc(CN2N=C(c3cc(F)cc(F)c3)CSC2=O)c1
InChIInChI=1S/C22H24F2N4O3S/c1-27(2)7-4-8-31-21(29)25-19-6-3-5-15(9-19)13-28-22(30)32-14-20(26-28)16-10-17(23)12-18(24)11-16/h3,5-6,9-12H,4,7-8,13-14H2,1-2H3,(H,25,29)
InChIKeyYENMFPGGDSCGGT-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.54
Rot. Bonds8

About 3-(dimethylamino)propyl N-[3-[[5-(3,5-difluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate

3-(dimethylamino)propyl N-[3-[[5-(3,5-difluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate (PubChem CID 16734411) has the molecular formula C22H24F2N4O3S and a molecular weight of 462.52 g/mol. Its IUPAC name is 3-(dimethylamino)propyl N-[3-[[5-(3,5-difluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-(dimethylamino)propyl N-[3-[[5-(3,5-difluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
PubChem CID16734411
Molecular FormulaC22H24F2N4O3S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name3-(dimethylamino)propyl N-[3-[[5-(3,5-difluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCOC(=O)Nc1cccc(CN2N=C(c3cc(F)cc(F)c3)CSC2=O)c1
InChIInChI=1S/C22H24F2N4O3S/c1-27(2)7-4-8-31-21(29)25-19-6-3-5-15(9-19)13-28-22(30)32-14-20(26-28)16-10-17(23)12-18(24)11-16/h3,5-6,9-12H,4,7-8,13-14H2,1-2H3,(H,25,29)
InChIKeyYENMFPGGDSCGGT-UHFFFAOYSA-N
XLogP4.54
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl N-[3-[[5-(3,5-difluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 3-(dimethylamino)propyl N-[3-[[5-(3,5-difluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate (CID 16734411) is 3-(dimethylamino)propyl N-[3-[[5-(3,5-difluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 3-(dimethylamino)propyl N-[3-[[5-(3,5-difluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 3-(dimethylamino)propyl N-[3-[[5-(3,5-difluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate is CN(C)CCCOC(=O)Nc1cccc(CN2N=C(c3cc(F)cc(F)c3)CSC2=O)c1.
What is the InChIKey of 3-(dimethylamino)propyl N-[3-[[5-(3,5-difluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is YENMFPGGDSCGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3S/c1-27(2)7-4-8-31-21(29)25-19-6-3-5-15(9-19)13-28-22(30)32-14-20(26-28)16-10-17(23)12-18(24)11-16/h3,5-6,9-12H,4,7-8,13-14H2,1-2H3,(H,25,29).
What are the key properties of 3-(dimethylamino)propyl N-[3-[[5-(3,5-difluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
3-(dimethylamino)propyl N-[3-[[5-(3,5-difluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 462.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl N-[3-[[5-(3,5-difluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 16734411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).