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

C30H39N5O2S2 — CID 168913335

IUPAC2-amino-N-[3-[[1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-[3-(2-methylprop-1-enyl)phenyl]ethyl]amino]sulfanylphenyl]acetamide;methanamine
SMILESCN.COc1ccc2c(c1)SC(C(Cc1cccc(C=C(C)C)c1)NSc1cccc(NC(=O)CN)c1)N2C
InChIInChI=1S/C29H34N4O2S2.CH5N/c1-19(2)13-20-7-5-8-21(14-20)15-25(29-33(3)26-12-11-23(35-4)17-27(26)36-29)32-37-24-10-6-9-22(16-24)31-28(34)18-30;1-2/h5-14,16-17,25,29,32H,15,18,30H2,1-4H3,(H,31,34);2H2,1H3
InChIKeyQWIRPFXXWZAOHK-UHFFFAOYSA-N
MW565.81 g/mol
LogP5.37
Rot. Bonds10

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

2-amino-N-[3-[[1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-[3-(2-methylprop-1-enyl)phenyl]ethyl]amino]sulfanylphenyl]acetamide;methanamine (PubChem CID 168913335) has the molecular formula C30H39N5O2S2 and a molecular weight of 565.81 g/mol. Its IUPAC name is 2-amino-N-[3-[[1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-[3-(2-methylprop-1-enyl)phenyl]ethyl]amino]sulfanylphenyl]acetamide;methanamine.

Molecular Properties

Compound Name2-amino-N-[3-[[1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-[3-(2-methylprop-1-enyl)phenyl]ethyl]amino]sulfanylphenyl]acetamide;methanamine
PubChem CID168913335
Molecular FormulaC30H39N5O2S2
Molecular Weight565.81 g/mol
Exact Mass565.25
IUPAC Name2-amino-N-[3-[[1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-[3-(2-methylprop-1-enyl)phenyl]ethyl]amino]sulfanylphenyl]acetamide;methanamine
SMILESCN.COc1ccc2c(c1)SC(C(Cc1cccc(C=C(C)C)c1)NSc1cccc(NC(=O)CN)c1)N2C
InChIInChI=1S/C29H34N4O2S2.CH5N/c1-19(2)13-20-7-5-8-21(14-20)15-25(29-33(3)26-12-11-23(35-4)17-27(26)36-29)32-37-24-10-6-9-22(16-24)31-28(34)18-30;1-2/h5-14,16-17,25,29,32H,15,18,30H2,1-4H3,(H,31,34);2H2,1H3
InChIKeyQWIRPFXXWZAOHK-UHFFFAOYSA-N
XLogP5.37
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.81
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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 2-amino-N-[3-[[1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-[3-(2-methylprop-1-enyl)phenyl]ethyl]amino]sulfanylphenyl]acetamide;methanamine?
The IUPAC name of 2-amino-N-[3-[[1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-[3-(2-methylprop-1-enyl)phenyl]ethyl]amino]sulfanylphenyl]acetamide;methanamine (CID 168913335) is 2-amino-N-[3-[[1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-[3-(2-methylprop-1-enyl)phenyl]ethyl]amino]sulfanylphenyl]acetamide;methanamine.
What is the SMILES notation for 2-amino-N-[3-[[1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-[3-(2-methylprop-1-enyl)phenyl]ethyl]amino]sulfanylphenyl]acetamide;methanamine?
The canonical SMILES for 2-amino-N-[3-[[1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-[3-(2-methylprop-1-enyl)phenyl]ethyl]amino]sulfanylphenyl]acetamide;methanamine is CN.COc1ccc2c(c1)SC(C(Cc1cccc(C=C(C)C)c1)NSc1cccc(NC(=O)CN)c1)N2C.
What is the InChIKey of 2-amino-N-[3-[[1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-[3-(2-methylprop-1-enyl)phenyl]ethyl]amino]sulfanylphenyl]acetamide;methanamine?
The InChIKey is QWIRPFXXWZAOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S2.CH5N/c1-19(2)13-20-7-5-8-21(14-20)15-25(29-33(3)26-12-11-23(35-4)17-27(26)36-29)32-37-24-10-6-9-22(16-24)31-28(34)18-30;1-2/h5-14,16-17,25,29,32H,15,18,30H2,1-4H3,(H,31,34);2H2,1H3.
What are the key properties of 2-amino-N-[3-[[1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-[3-(2-methylprop-1-enyl)phenyl]ethyl]amino]sulfanylphenyl]acetamide;methanamine?
2-amino-N-[3-[[1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-[3-(2-methylprop-1-enyl)phenyl]ethyl]amino]sulfanylphenyl]acetamide;methanamine has a molecular weight of 565.81 g/mol, XLogP of 5.37, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-[[1-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)-2-[3-(2-methylprop-1-enyl)phenyl]ethyl]amino]sulfanylphenyl]acetamide;methanamine is sourced from PubChem (CID 168913335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).