3-[2-amino-2-[6-(azetidin-3-yloxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol

C26H31N5OS2 — CID 168913478

IUPAC3-[2-amino-2-[6-(azetidin-3-yloxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol
SMILESSc1ccccc1.[H]/N=C(\N)c1cccc(CC(N)C2Sc3cc(OC4CNC4)ccc3N2C)c1
InChIInChI=1S/C20H25N5OS.C6H6S/c1-25-17-6-5-14(26-15-10-24-11-15)9-18(17)27-20(25)16(21)8-12-3-2-4-13(7-12)19(22)23;7-6-4-2-1-3-5-6/h2-7,9,15-16,20,24H,8,10-11,21H2,1H3,(H3,22,23);1-5,7H
InChIKeyLEVXUABJTURURI-UHFFFAOYSA-N
MW493.70 g/mol
LogP3.73
Rot. Bonds6

About 3-[2-amino-2-[6-(azetidin-3-yloxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol

3-[2-amino-2-[6-(azetidin-3-yloxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol (PubChem CID 168913478) has the molecular formula C26H31N5OS2 and a molecular weight of 493.70 g/mol. Its IUPAC name is 3-[2-amino-2-[6-(azetidin-3-yloxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol.

Molecular Properties

Compound Name3-[2-amino-2-[6-(azetidin-3-yloxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol
PubChem CID168913478
Molecular FormulaC26H31N5OS2
Molecular Weight493.70 g/mol
Exact Mass493.20
IUPAC Name3-[2-amino-2-[6-(azetidin-3-yloxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol
SMILESSc1ccccc1.[H]/N=C(\N)c1cccc(CC(N)C2Sc3cc(OC4CNC4)ccc3N2C)c1
InChIInChI=1S/C20H25N5OS.C6H6S/c1-25-17-6-5-14(26-15-10-24-11-15)9-18(17)27-20(25)16(21)8-12-3-2-4-13(7-12)19(22)23;7-6-4-2-1-3-5-6/h2-7,9,15-16,20,24H,8,10-11,21H2,1H3,(H3,22,23);1-5,7H
InChIKeyLEVXUABJTURURI-UHFFFAOYSA-N
XLogP3.73
TPSA100.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;4-(aminomethyl)benzenethiol;formamide
CID 168913159
3-[2-amino-2-[3-methyl-6-(2-methylpropoxy)-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol
CID 168913175
4-[[2-[1-amino-2-[3-(1-amino-2-methylprop-1-enyl)phenyl]ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]butanamide;benzenethiol
CID 168913194
1-[3-[2-[6-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine
CID 168913210
1-[3-[2-amino-2-[6-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol
CID 168913270
3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide
CID 168913315
1-[3-[2-[6-(2-methoxyethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine
CID 168913325
N-[5-[[2-[3-(1-amino-2-methylprop-1-enyl)phenyl]-1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]amino]sulfanyl-2-ethoxyphenyl]formamide
CID 168913351
N-[3-[[2-[1-amino-2-(3-carbamimidoylphenyl)ethyl]-3-methyl-2H-1,3-benzothiazol-6-yl]oxy]propyl]acetamide;benzenethiol
CID 168913402
3-[2-(6-ethoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-(phenylsulfanylamino)ethyl]benzenecarboximidamide
CID 168913406
3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]-N'-hydroxybenzenecarboximidamide;2-amino-N-(3-sulfanylphenyl)acetamide
CID 168913428
1-[3-[2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine
CID 168913484

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-[6-(azetidin-3-yloxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol?
The IUPAC name of 3-[2-amino-2-[6-(azetidin-3-yloxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol (CID 168913478) is 3-[2-amino-2-[6-(azetidin-3-yloxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol.
What is the SMILES notation for 3-[2-amino-2-[6-(azetidin-3-yloxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol?
The canonical SMILES for 3-[2-amino-2-[6-(azetidin-3-yloxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol is Sc1ccccc1.[H]/N=C(\N)c1cccc(CC(N)C2Sc3cc(OC4CNC4)ccc3N2C)c1.
What is the InChIKey of 3-[2-amino-2-[6-(azetidin-3-yloxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol?
The InChIKey is LEVXUABJTURURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS.C6H6S/c1-25-17-6-5-14(26-15-10-24-11-15)9-18(17)27-20(25)16(21)8-12-3-2-4-13(7-12)19(22)23;7-6-4-2-1-3-5-6/h2-7,9,15-16,20,24H,8,10-11,21H2,1H3,(H3,22,23);1-5,7H.
What are the key properties of 3-[2-amino-2-[6-(azetidin-3-yloxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol?
3-[2-amino-2-[6-(azetidin-3-yloxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol has a molecular weight of 493.70 g/mol, XLogP of 3.73, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-[6-(azetidin-3-yloxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol is sourced from PubChem (CID 168913478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).