1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(4-sulfanylphenyl)acetamide

C29H36N4O2S2 — CID 168913239

IUPAC1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(4-sulfanylphenyl)acetamide
SMILESCC(=O)Nc1ccc(S)cc1.COc1ccc2c(c1)SC(C(N)Cc1cccc(C(N)=C(C)C)c1)N2C
InChIInChI=1S/C21H27N3OS.C8H9NOS/c1-13(2)20(23)15-7-5-6-14(10-15)11-17(22)21-24(3)18-9-8-16(25-4)12-19(18)26-21;1-6(10)9-7-2-4-8(11)5-3-7/h5-10,12,17,21H,11,22-23H2,1-4H3;2-5,11H,1H3,(H,9,10)
InChIKeyNUSHXQIQTRQSED-UHFFFAOYSA-N
MW536.77 g/mol
LogP5.78
Rot. Bonds6

About 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(4-sulfanylphenyl)acetamide

1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(4-sulfanylphenyl)acetamide (PubChem CID 168913239) has the molecular formula C29H36N4O2S2 and a molecular weight of 536.77 g/mol. Its IUPAC name is 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(4-sulfanylphenyl)acetamide.

Molecular Properties

Compound Name1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(4-sulfanylphenyl)acetamide
PubChem CID168913239
Molecular FormulaC29H36N4O2S2
Molecular Weight536.77 g/mol
Exact Mass536.23
IUPAC Name1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(4-sulfanylphenyl)acetamide
SMILESCC(=O)Nc1ccc(S)cc1.COc1ccc2c(c1)SC(C(N)Cc1cccc(C(N)=C(C)C)c1)N2C
InChIInChI=1S/C21H27N3OS.C8H9NOS/c1-13(2)20(23)15-7-5-6-14(10-15)11-17(22)21-24(3)18-9-8-16(25-4)12-19(18)26-21;1-6(10)9-7-2-4-8(11)5-3-7/h5-10,12,17,21H,11,22-23H2,1-4H3;2-5,11H,1H3,(H,9,10)
InChIKeyNUSHXQIQTRQSED-UHFFFAOYSA-N
XLogP5.78
TPSA93.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.77
LogP ≤ 55.78
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(4-sulfanylphenyl)acetamide?
The IUPAC name of 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(4-sulfanylphenyl)acetamide (CID 168913239) is 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(4-sulfanylphenyl)acetamide.
What is the SMILES notation for 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(4-sulfanylphenyl)acetamide?
The canonical SMILES for 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(4-sulfanylphenyl)acetamide is CC(=O)Nc1ccc(S)cc1.COc1ccc2c(c1)SC(C(N)Cc1cccc(C(N)=C(C)C)c1)N2C.
What is the InChIKey of 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(4-sulfanylphenyl)acetamide?
The InChIKey is NUSHXQIQTRQSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS.C8H9NOS/c1-13(2)20(23)15-7-5-6-14(10-15)11-17(22)21-24(3)18-9-8-16(25-4)12-19(18)26-21;1-6(10)9-7-2-4-8(11)5-3-7/h5-10,12,17,21H,11,22-23H2,1-4H3;2-5,11H,1H3,(H,9,10).
What are the key properties of 1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(4-sulfanylphenyl)acetamide?
1-[3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(4-sulfanylphenyl)acetamide has a molecular weight of 536.77 g/mol, XLogP of 5.78, 6 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-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(4-sulfanylphenyl)acetamide is sourced from PubChem (CID 168913239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).