N-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine

C20H19N3O2S — CID 123212667

IUPACN-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine
SMILESC#Cc1ccc(OC)c(Nc2nc3cc(N4CCOCC4)ccc3s2)c1
InChIInChI=1S/C20H19N3O2S/c1-3-14-4-6-18(24-2)16(12-14)21-20-22-17-13-15(5-7-19(17)26-20)23-8-10-25-11-9-23/h1,4-7,12-13H,8-11H2,2H3,(H,21,22)
InChIKeyXMWYSAGXSDNIMV-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.87
Rot. Bonds4

About N-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine

N-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine (PubChem CID 123212667) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine
PubChem CID123212667
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC NameN-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine
SMILESC#Cc1ccc(OC)c(Nc2nc3cc(N4CCOCC4)ccc3s2)c1
InChIInChI=1S/C20H19N3O2S/c1-3-14-4-6-18(24-2)16(12-14)21-20-22-17-13-15(5-7-19(17)26-20)23-8-10-25-11-9-23/h1,4-7,12-13H,8-11H2,2H3,(H,21,22)
InChIKeyXMWYSAGXSDNIMV-UHFFFAOYSA-N
XLogP3.87
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-5-methylphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine
CID 89255837
4-methoxy-3-[[5-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzothiazol-2-yl]amino]benzonitrile;hydrochloride
CID 89239854
N-(5-fluoro-2-methoxyphenyl)-5-piperazin-1-yl-1,3-benzothiazol-2-amine
CID 71479090
N-(5-fluoro-2-methoxyphenyl)-5-[4-(1,3,5-triazin-2-yl)piperazin-1-yl]-1,3-benzothiazol-2-amine
CID 71479161
13-(4-ethynyl-2-methoxyphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 88924483
5-chloro-N-(2-methoxy-5-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 141139716
4-methoxy-3-[(6-methylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]benzonitrile
CID 87944232
5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3941772
4-methoxy-3-[(6-methylpyrrolo[3,2-e][1,3]benzothiazol-2-yl)amino]benzonitrile;hydrochloride
CID 87944484
6-ethynyl-7-methoxy-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine
CID 25018564
N-(2-methoxy-4-morpholin-4-ylphenyl)-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 58865823
2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5213183

Frequently Asked Questions

What is the IUPAC name of N-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine?
The IUPAC name of N-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine (CID 123212667) is N-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine is C#Cc1ccc(OC)c(Nc2nc3cc(N4CCOCC4)ccc3s2)c1.
What is the InChIKey of N-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine?
The InChIKey is XMWYSAGXSDNIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-3-14-4-6-18(24-2)16(12-14)21-20-22-17-13-15(5-7-19(17)26-20)23-8-10-25-11-9-23/h1,4-7,12-13H,8-11H2,2H3,(H,21,22).
What are the key properties of N-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine?
N-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine has a molecular weight of 365.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethynyl-2-methoxyphenyl)-5-morpholin-4-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 123212667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).