1-[3-[2-amino-2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol

C30H38N4OS2 — CID 168913513

IUPAC1-[3-[2-amino-2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol
SMILESCC(C)=C(N)c1cccc(CC(N)C2Sc3cc(OCC4CNC4)ccc3N2C)c1.Sc1ccccc1
InChIInChI=1S/C24H32N4OS.C6H6S/c1-15(2)23(26)18-6-4-5-16(9-18)10-20(25)24-28(3)21-8-7-19(11-22(21)30-24)29-14-17-12-27-13-17;7-6-4-2-1-3-5-6/h4-9,11,17,20,24,27H,10,12-14,25-26H2,1-3H3;1-5,7H
InChIKeyASLJNIQLRUHQRY-UHFFFAOYSA-N
MW534.80 g/mol
LogP5.41
Rot. Bonds7

About 1-[3-[2-amino-2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol

1-[3-[2-amino-2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol (PubChem CID 168913513) has the molecular formula C30H38N4OS2 and a molecular weight of 534.80 g/mol. Its IUPAC name is 1-[3-[2-amino-2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol.

Molecular Properties

Compound Name1-[3-[2-amino-2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol
PubChem CID168913513
Molecular FormulaC30H38N4OS2
Molecular Weight534.80 g/mol
Exact Mass534.25
IUPAC Name1-[3-[2-amino-2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol
SMILESCC(C)=C(N)c1cccc(CC(N)C2Sc3cc(OCC4CNC4)ccc3N2C)c1.Sc1ccccc1
InChIInChI=1S/C24H32N4OS.C6H6S/c1-15(2)23(26)18-6-4-5-16(9-18)10-20(25)24-28(3)21-8-7-19(11-22(21)30-24)29-14-17-12-27-13-17;7-6-4-2-1-3-5-6/h4-9,11,17,20,24,27H,10,12-14,25-26H2,1-3H3;1-5,7H
InChIKeyASLJNIQLRUHQRY-UHFFFAOYSA-N
XLogP5.41
TPSA76.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.80
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[2-amino-2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-amino-2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol?
The IUPAC name of 1-[3-[2-amino-2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol (CID 168913513) is 1-[3-[2-amino-2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol.
What is the SMILES notation for 1-[3-[2-amino-2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol?
The canonical SMILES for 1-[3-[2-amino-2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol is CC(C)=C(N)c1cccc(CC(N)C2Sc3cc(OCC4CNC4)ccc3N2C)c1.Sc1ccccc1.
What is the InChIKey of 1-[3-[2-amino-2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol?
The InChIKey is ASLJNIQLRUHQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS.C6H6S/c1-15(2)23(26)18-6-4-5-16(9-18)10-20(25)24-28(3)21-8-7-19(11-22(21)30-24)29-14-17-12-27-13-17;7-6-4-2-1-3-5-6/h4-9,11,17,20,24,27H,10,12-14,25-26H2,1-3H3;1-5,7H.
What are the key properties of 1-[3-[2-amino-2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol?
1-[3-[2-amino-2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol has a molecular weight of 534.80 g/mol, XLogP of 5.41, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-amino-2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol is sourced from PubChem (CID 168913513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).