1-[3-[2-[6-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine

C29H36N4OS2 — CID 168913210

IUPAC1-[3-[2-[6-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine
SMILESCC(C)=C(N)c1cccc(CC(NSc2ccccc2)C2Sc3cc(OCCCN)ccc3N2C)c1
InChIInChI=1S/C29H36N4OS2/c1-20(2)28(31)22-10-7-9-21(17-22)18-25(32-36-24-11-5-4-6-12-24)29-33(3)26-14-13-23(19-27(26)35-29)34-16-8-15-30/h4-7,9-14,17,19,25,29,32H,8,15-16,18,30-31H2,1-3H3
InChIKeyWNZITHOPANXFGL-UHFFFAOYSA-N
MW520.77 g/mol
LogP5.90
Rot. Bonds11

About 1-[3-[2-[6-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine

1-[3-[2-[6-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine (PubChem CID 168913210) has the molecular formula C29H36N4OS2 and a molecular weight of 520.77 g/mol. Its IUPAC name is 1-[3-[2-[6-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine.

Molecular Properties

Compound Name1-[3-[2-[6-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine
PubChem CID168913210
Molecular FormulaC29H36N4OS2
Molecular Weight520.77 g/mol
Exact Mass520.23
IUPAC Name1-[3-[2-[6-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine
SMILESCC(C)=C(N)c1cccc(CC(NSc2ccccc2)C2Sc3cc(OCCCN)ccc3N2C)c1
InChIInChI=1S/C29H36N4OS2/c1-20(2)28(31)22-10-7-9-21(17-22)18-25(32-36-24-11-5-4-6-12-24)29-33(3)26-14-13-23(19-27(26)35-29)34-16-8-15-30/h4-7,9-14,17,19,25,29,32H,8,15-16,18,30-31H2,1-3H3
InChIKeyWNZITHOPANXFGL-UHFFFAOYSA-N
XLogP5.90
TPSA76.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.77
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-(3-aminopropoxy)-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-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine (CID 168913210) is 1-[3-[2-[6-(3-aminopropoxy)-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-(3-aminopropoxy)-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-(3-aminopropoxy)-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(OCCCN)ccc3N2C)c1.
What is the InChIKey of 1-[3-[2-[6-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine?
The InChIKey is WNZITHOPANXFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4OS2/c1-20(2)28(31)22-10-7-9-21(17-22)18-25(32-36-24-11-5-4-6-12-24)29-33(3)26-14-13-23(19-27(26)35-29)34-16-8-15-30/h4-7,9-14,17,19,25,29,32H,8,15-16,18,30-31H2,1-3H3.
What are the key properties of 1-[3-[2-[6-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine?
1-[3-[2-[6-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine has a molecular weight of 520.77 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[6-(3-aminopropoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]-2-(phenylsulfanylamino)ethyl]phenyl]-2-methylprop-1-en-1-amine is sourced from PubChem (CID 168913210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).