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

C22H25FN4O3S — CID 16734733

IUPAC3-(dimethylamino)propyl N-[3-[[5-(3-fluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCOC(=O)Nc1cccc(CN2N=C(c3cccc(F)c3)CSC2=O)c1
InChIInChI=1S/C22H25FN4O3S/c1-26(2)10-5-11-30-21(28)24-19-9-3-6-16(12-19)14-27-22(29)31-15-20(25-27)17-7-4-8-18(23)13-17/h3-4,6-9,12-13H,5,10-11,14-15H2,1-2H3,(H,24,28)
InChIKeyIGMIDUSFWCIVJL-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.40
Rot. Bonds8

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

3-(dimethylamino)propyl N-[3-[[5-(3-fluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate (PubChem CID 16734733) has the molecular formula C22H25FN4O3S and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-(dimethylamino)propyl N-[3-[[5-(3-fluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-(dimethylamino)propyl N-[3-[[5-(3-fluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
PubChem CID16734733
Molecular FormulaC22H25FN4O3S
Molecular Weight444.53 g/mol
Exact Mass444.16
IUPAC Name3-(dimethylamino)propyl N-[3-[[5-(3-fluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCOC(=O)Nc1cccc(CN2N=C(c3cccc(F)c3)CSC2=O)c1
InChIInChI=1S/C22H25FN4O3S/c1-26(2)10-5-11-30-21(28)24-19-9-3-6-16(12-19)14-27-22(29)31-15-20(25-27)17-7-4-8-18(23)13-17/h3-4,6-9,12-13H,5,10-11,14-15H2,1-2H3,(H,24,28)
InChIKeyIGMIDUSFWCIVJL-UHFFFAOYSA-N
XLogP4.40
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.40
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(dimethylamino)ethyl N-[3-[[5-[4-(methylamino)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
CID 148887589
2-(methylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
CID 16734479
3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 67492171
2-(diethylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate;2-(4-methylpiperazin-1-yl)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
CID 162072692
3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 16747499
4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59849659
3-(dimethylamino)propyl 2-[3-[[3-(3-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetate
CID 158499857
N'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid
CID 174570325
N,N-dimethyl-3-[(3-methylphenyl)methoxy]propan-1-amine;ethyl N-[3-[(3-methyl-6-oxopyridazin-1-yl)methyl]phenyl]carbamate
CID 158003920
2-trimethylsilylethyl N-(3-fluorophenyl)carbamate
CID 68758194
2-(methylamino)ethyl N-(3-fluorophenyl)carbamate
CID 79338015
3-chloropropyl N-(3-fluorophenyl)carbamate
CID 103970573

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl N-[3-[[5-(3-fluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 3-(dimethylamino)propyl N-[3-[[5-(3-fluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate (CID 16734733) is 3-(dimethylamino)propyl N-[3-[[5-(3-fluorophenyl)-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-fluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 3-(dimethylamino)propyl N-[3-[[5-(3-fluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate is CN(C)CCCOC(=O)Nc1cccc(CN2N=C(c3cccc(F)c3)CSC2=O)c1.
What is the InChIKey of 3-(dimethylamino)propyl N-[3-[[5-(3-fluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is IGMIDUSFWCIVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3S/c1-26(2)10-5-11-30-21(28)24-19-9-3-6-16(12-19)14-27-22(29)31-15-20(25-27)17-7-4-8-18(23)13-17/h3-4,6-9,12-13H,5,10-11,14-15H2,1-2H3,(H,24,28).
What are the key properties of 3-(dimethylamino)propyl N-[3-[[5-(3-fluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
3-(dimethylamino)propyl N-[3-[[5-(3-fluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 444.53 g/mol, XLogP of 4.40, 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-fluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 16734733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).