N-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide

C20H23BrN4OS — CID 70687703

IUPACN-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.c1ccc(-c2n/c(=N\CCN3CCOCC3)sn2-c2ccccc2)cc1
InChIInChI=1S/C20H22N4OS.BrH/c1-3-7-17(8-4-1)19-22-20(21-11-12-23-13-15-25-16-14-23)26-24(19)18-9-5-2-6-10-18;/h1-10H,11-16H2;1H/b21-20+;
InChIKeyFKNHRMUKOAZFLE-ANVLNOONSA-N
MW447.40 g/mol
LogP3.41
Rot. Bonds5

About N-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide

N-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide (PubChem CID 70687703) has the molecular formula C20H23BrN4OS and a molecular weight of 447.40 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide
PubChem CID70687703
Molecular FormulaC20H23BrN4OS
Molecular Weight447.40 g/mol
Exact Mass446.08
IUPAC NameN-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide
SMILESBr.c1ccc(-c2n/c(=N\CCN3CCOCC3)sn2-c2ccccc2)cc1
InChIInChI=1S/C20H22N4OS.BrH/c1-3-7-17(8-4-1)19-22-20(21-11-12-23-13-15-25-16-14-23)26-24(19)18-9-5-2-6-10-18;/h1-10H,11-16H2;1H/b21-20+;
InChIKeyFKNHRMUKOAZFLE-ANVLNOONSA-N
XLogP3.41
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3-Diphenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol;hydrochloride
CID 56965124
1-ethyl-N-(4-morpholin-4-ylphenyl)quinolin-2-imine
CID 652708
1-methyl-N-[4-(4-morpholinyl)phenyl]-2-quinolinimine
CID 3241706
5-Methoxy-2-[(4-phenylpiperazin-1-yl)methyl]-2,3-dihydroimidazo[1,2-c]quinazoline
CID 44310396
2-[(2,3-Diphenyl-1,2,4-thiadiazol-5(2H)-ylidene)amino]ethanol hydrobromide
CID 46902082
Ethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate;hydrobromide
CID 57326116
Ethyl 2-[(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)amino]acetate
CID 57326117
2-[(2,3-Diphenyl-1,2,4-thiadiazol-5-ylidene)amino]ethanol
CID 46902083
N-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine
CID 51038980
3-[(2,3-Diphenyl-1,2,4-thiadiazol-5-ylidene)amino]propan-1-ol;hydrobromide
CID 11326790
4-(2-phenyl-3H-1,5-benzodiazepin-4-yl)morpholine
CID 12440718
4-(3-phenyl-5H-1-benzazepin-2-yl)morpholine;hydrochloride
CID 45263969

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide (CID 70687703) is N-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide is Br.c1ccc(-c2n/c(=N\CCN3CCOCC3)sn2-c2ccccc2)cc1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
The InChIKey is FKNHRMUKOAZFLE-ANVLNOONSA-N. The full InChI is InChI=1S/C20H22N4OS.BrH/c1-3-7-17(8-4-1)19-22-20(21-11-12-23-13-15-25-16-14-23)26-24(19)18-9-5-2-6-10-18;/h1-10H,11-16H2;1H/b21-20+;.
What are the key properties of N-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide?
N-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide has a molecular weight of 447.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-2,3-diphenyl-1,2,4-thiadiazol-5-imine;hydrobromide is sourced from PubChem (CID 70687703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).