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

C22H27N5O3S — CID 148887589

IUPAC2-(dimethylamino)ethyl N-[3-[[5-[4-(methylamino)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
SMILESCNc1ccc(C2=NN(Cc3cccc(NC(=O)OCCN(C)C)c3)C(=O)SC2)cc1
InChIInChI=1S/C22H27N5O3S/c1-23-18-9-7-17(8-10-18)20-15-31-22(29)27(25-20)14-16-5-4-6-19(13-16)24-21(28)30-12-11-26(2)3/h4-10,13,23H,11-12,14-15H2,1-3H3,(H,24,28)
InChIKeyPEGXBNJVVSWVBP-UHFFFAOYSA-N
MW441.56 g/mol
LogP3.91
Rot. Bonds8

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

2-(dimethylamino)ethyl N-[3-[[5-[4-(methylamino)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate (PubChem CID 148887589) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[3-[[5-[4-(methylamino)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[3-[[5-[4-(methylamino)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
PubChem CID148887589
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name2-(dimethylamino)ethyl N-[3-[[5-[4-(methylamino)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
SMILESCNc1ccc(C2=NN(Cc3cccc(NC(=O)OCCN(C)C)c3)C(=O)SC2)cc1
InChIInChI=1S/C22H27N5O3S/c1-23-18-9-7-17(8-10-18)20-15-31-22(29)27(25-20)14-16-5-4-6-19(13-16)24-21(28)30-12-11-26(2)3/h4-10,13,23H,11-12,14-15H2,1-3H3,(H,24,28)
InChIKeyPEGXBNJVVSWVBP-UHFFFAOYSA-N
XLogP3.91
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)ethyl N-[3-[[5-[4-(methylamino)phenyl]-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

3-(dimethylamino)propyl N-[3-[[5-(3-fluorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
CID 16734733
2-(methylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
CID 16734479
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
N'-[3-[[5-(4-chlorophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]oxamide;3-oxobutanoic acid
CID 174570325
2-(dimethylamino)ethyl N-(3-methylphenyl)carbamate
CID 44722441
1-[3-[[5-(5-chloro-2-hydroxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]-3-ethylurea
CID 135611163
4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59849659
3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 16747499
3-(propan-2-ylamino)propyl N-[3-[1-[5-(4-aminophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]propyl]phenyl]carbamate
CID 89362571
ethyl N-[3-[[3-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59406722
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-hydroxyethyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 79345593

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[3-[[5-[4-(methylamino)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-[3-[[5-[4-(methylamino)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate (CID 148887589) is 2-(dimethylamino)ethyl N-[3-[[5-[4-(methylamino)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[3-[[5-[4-(methylamino)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[3-[[5-[4-(methylamino)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate is CNc1ccc(C2=NN(Cc3cccc(NC(=O)OCCN(C)C)c3)C(=O)SC2)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl N-[3-[[5-[4-(methylamino)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is PEGXBNJVVSWVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-23-18-9-7-17(8-10-18)20-15-31-22(29)27(25-20)14-16-5-4-6-19(13-16)24-21(28)30-12-11-26(2)3/h4-10,13,23H,11-12,14-15H2,1-3H3,(H,24,28).
What are the key properties of 2-(dimethylamino)ethyl N-[3-[[5-[4-(methylamino)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
2-(dimethylamino)ethyl N-[3-[[5-[4-(methylamino)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 441.56 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[3-[[5-[4-(methylamino)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 148887589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).