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

C21H21N5O3S — CID 16734479

IUPAC2-(methylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
SMILESCNCCOC(=O)Nc1cccc(CN2N=C(c3ccc(C#N)cc3)CSC2=O)c1
InChIInChI=1S/C21H21N5O3S/c1-23-9-10-29-20(27)24-18-4-2-3-16(11-18)13-26-21(28)30-14-19(25-26)17-7-5-15(12-22)6-8-17/h2-8,11,23H,9-10,13-14H2,1H3,(H,24,27)
InChIKeyQTHKFYYSEWJJHJ-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.40
Rot. Bonds7

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

2-(methylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate (PubChem CID 16734479) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-(methylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-(methylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
PubChem CID16734479
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name2-(methylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
SMILESCNCCOC(=O)Nc1cccc(CN2N=C(c3ccc(C#N)cc3)CSC2=O)c1
InChIInChI=1S/C21H21N5O3S/c1-23-9-10-29-20(27)24-18-4-2-3-16(11-18)13-26-21(28)30-14-19(25-26)17-7-5-15(12-22)6-8-17/h2-8,11,23H,9-10,13-14H2,1H3,(H,24,27)
InChIKeyQTHKFYYSEWJJHJ-UHFFFAOYSA-N
XLogP3.40
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-(methylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 2-(methylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate (CID 16734479) is 2-(methylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-(methylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 2-(methylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate is CNCCOC(=O)Nc1cccc(CN2N=C(c3ccc(C#N)cc3)CSC2=O)c1.
What is the InChIKey of 2-(methylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is QTHKFYYSEWJJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-23-9-10-29-20(27)24-18-4-2-3-16(11-18)13-26-21(28)30-14-19(25-26)17-7-5-15(12-22)6-8-17/h2-8,11,23H,9-10,13-14H2,1H3,(H,24,27).
What are the key properties of 2-(methylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate?
2-(methylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 423.50 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethyl N-[3-[[5-(4-cyanophenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 16734479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).