N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid

C22H23N3O5S — CID 126478720

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid
SMILESCOc1ccc2[nH]c(C)c(CCNCc3nc4ccccc4s3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C20H21N3OS.C2H2O4/c1-13-15(16-11-14(24-2)7-8-17(16)22-13)9-10-21-12-20-23-18-5-3-4-6-19(18)25-20;3-1(4)2(5)6/h3-8,11,21-22H,9-10,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySJVVXDJFKAYFCI-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.58
Rot. Bonds6

About N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid

N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid (PubChem CID 126478720) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid
PubChem CID126478720
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid
SMILESCOc1ccc2[nH]c(C)c(CCNCc3nc4ccccc4s3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C20H21N3OS.C2H2O4/c1-13-15(16-11-14(24-2)7-8-17(16)22-13)9-10-21-12-20-23-18-5-3-4-6-19(18)25-20;3-1(4)2(5)6/h3-8,11,21-22H,9-10,12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySJVVXDJFKAYFCI-UHFFFAOYSA-N
XLogP3.58
TPSA124.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid
CID 90485315
N-[(2-fluoro-5-methoxyphenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine
CID 3988513
2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 28656150
2-(2,5-dimethyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 45497570
2-chloro-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 113086116
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654
N-(1,3-benzothiazol-2-ylmethyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 55338840
1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 4855947
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methoxybenzamide
CID 31100874
1,3-benzothiazol-2-ylmethyl 2-(2-methyl-1H-indol-3-yl)acetate
CID 38339297
methyl 5-[(1,3-benzothiazol-2-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79413256

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid (CID 126478720) is N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid is COc1ccc2[nH]c(C)c(CCNCc3nc4ccccc4s3)c2c1.O=C(O)C(=O)O.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid?
The InChIKey is SJVVXDJFKAYFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS.C2H2O4/c1-13-15(16-11-14(24-2)7-8-17(16)22-13)9-10-21-12-20-23-18-5-3-4-6-19(18)25-20;3-1(4)2(5)6/h3-8,11,21-22H,9-10,12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid?
N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid has a molecular weight of 441.51 g/mol, XLogP of 3.58, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid is sourced from PubChem (CID 126478720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).