diethyl-[(2R)-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylazaniumyl]-2-phenylethyl]azanium

C23H32N4OS+2 — CID 8773987

IUPACdiethyl-[(2R)-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylazaniumyl]-2-phenylethyl]azanium
SMILESCC[NH+](CC)C[C@H]([NH2+]Cc1cc(=O)n2c3c(sc2n1)CCCC3)c1ccccc1
InChIInChI=1S/C23H30N4OS/c1-3-26(4-2)16-19(17-10-6-5-7-11-17)24-15-18-14-22(28)27-20-12-8-9-13-21(20)29-23(27)25-18/h5-7,10-11,14,19,24H,3-4,8-9,12-13,15-16H2,1-2H3/p+2/t19-/m0/s1
InChIKeyFWXQVDLLWMFKFR-IBGZPJMESA-P
MW412.60 g/mol
LogP1.36
Rot. Bonds8

About diethyl-[(2R)-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylazaniumyl]-2-phenylethyl]azanium

diethyl-[(2R)-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylazaniumyl]-2-phenylethyl]azanium (PubChem CID 8773987) has the molecular formula C23H32N4OS+2 and a molecular weight of 412.60 g/mol. Its IUPAC name is diethyl-[(2R)-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylazaniumyl]-2-phenylethyl]azanium.

Molecular Properties

Compound Namediethyl-[(2R)-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylazaniumyl]-2-phenylethyl]azanium
PubChem CID8773987
Molecular FormulaC23H32N4OS+2
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Namediethyl-[(2R)-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylazaniumyl]-2-phenylethyl]azanium
SMILESCC[NH+](CC)C[C@H]([NH2+]Cc1cc(=O)n2c3c(sc2n1)CCCC3)c1ccccc1
InChIInChI=1S/C23H30N4OS/c1-3-26(4-2)16-19(17-10-6-5-7-11-17)24-15-18-14-22(28)27-20-12-8-9-13-21(20)29-23(27)25-18/h5-7,10-11,14,19,24H,3-4,8-9,12-13,15-16H2,1-2H3/p+2/t19-/m0/s1
InChIKeyFWXQVDLLWMFKFR-IBGZPJMESA-P
XLogP1.36
TPSA55.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze diethyl-[(2R)-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylazaniumyl]-2-phenylethyl]azanium with MolForge

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Related Compounds

(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2,2-diphenylacetate
CID 20946545
2-(chloromethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
CID 2534975
2-ethyl-N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]butanamide
CID 20939290
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl propanoate
CID 20946531
2-[[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
CID 8773980
methyl-(4-methylcyclohexyl)-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium
CID 9116306
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl butanoate
CID 20946532
2-(cyclopentylsulfanylmethyl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
CID 8858806
5-(4-chlorophenyl)-5-ethyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione
CID 24556962
N-[2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylsulfanyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46336504
4-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]benzonitrile
CID 8858504
5-(2,4-dichlorophenyl)-5-methyl-3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]imidazolidine-2,4-dione
CID 24556958

Frequently Asked Questions

What is the IUPAC name of diethyl-[(2R)-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylazaniumyl]-2-phenylethyl]azanium?
The IUPAC name of diethyl-[(2R)-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylazaniumyl]-2-phenylethyl]azanium (CID 8773987) is diethyl-[(2R)-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylazaniumyl]-2-phenylethyl]azanium.
What is the SMILES notation for diethyl-[(2R)-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylazaniumyl]-2-phenylethyl]azanium?
The canonical SMILES for diethyl-[(2R)-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylazaniumyl]-2-phenylethyl]azanium is CC[NH+](CC)C[C@H]([NH2+]Cc1cc(=O)n2c3c(sc2n1)CCCC3)c1ccccc1.
What is the InChIKey of diethyl-[(2R)-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylazaniumyl]-2-phenylethyl]azanium?
The InChIKey is FWXQVDLLWMFKFR-IBGZPJMESA-P. The full InChI is InChI=1S/C23H30N4OS/c1-3-26(4-2)16-19(17-10-6-5-7-11-17)24-15-18-14-22(28)27-20-12-8-9-13-21(20)29-23(27)25-18/h5-7,10-11,14,19,24H,3-4,8-9,12-13,15-16H2,1-2H3/p+2/t19-/m0/s1.
What are the key properties of diethyl-[(2R)-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylazaniumyl]-2-phenylethyl]azanium?
diethyl-[(2R)-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylazaniumyl]-2-phenylethyl]azanium has a molecular weight of 412.60 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(2R)-2-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methylazaniumyl]-2-phenylethyl]azanium is sourced from PubChem (CID 8773987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).