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

C30H36N4OS2 — CID 168913484

About 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

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 (PubChem CID 168913484) has the molecular formula C30H36N4OS2 and a molecular weight of 532.78 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 168913484
• Molecular Formula: C30H36N4OS2
• Molecular Weight: 532.78 g/mol
• Exact Mass: 532.23
• IUPAC Name: 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
• SMILES: CC(C)=C(N)c1cccc(CC(NSc2ccccc2)C2Sc3cc(OCC4CNC4)ccc3N2C)c1
• InChI: InChI=1S/C30H36N4OS2/c1-20(2)29(31)23-9-7-8-21(14-23)15-26(33-37-25-10-5-4-6-11-25)30-34(3)27-13-12-24(16-28(27)36-30)35-19-22-17-32-18-22/h4-14,16,22,26,30,32-33H,15,17-19,31H2,1-3H3
• InChIKey: NDXFDMQPSOTPOP-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 62.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.78
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)=C(N)c1cccc(CC(NSc2ccccc2)C2Sc3cc(OCC4CNC4)ccc3N2C)c1.

What is the InChIKey of 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?

The InChIKey is NDXFDMQPSOTPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4OS2/c1-20(2)29(31)23-9-7-8-21(14-23)15-26(33-37-25-10-5-4-6-11-25)30-34(3)27-13-12-24(16-28(27)36-30)35-19-22-17-32-18-22/h4-14,16,22,26,30,32-33H,15,17-19,31H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 532.78 g/mol, XLogP of 5.77, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 168913484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).