2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

C25H28N4O3S — CID 135337096

IUPAC2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESCN(C(=O)C1(CC(=O)O)Cc2ccccc2C1)c1nc2ccc(N3CC(CCN)C3)cc2s1
InChIInChI=1S/C25H28N4O3S/c1-28(23(32)25(13-22(30)31)11-17-4-2-3-5-18(17)12-25)24-27-20-7-6-19(10-21(20)33-24)29-14-16(15-29)8-9-26/h2-7,10,16H,8-9,11-15,26H2,1H3,(H,30,31)
InChIKeyWLCDOTYPVBDICA-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.30
Rot. Bonds7

About 2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 135337096) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
PubChem CID135337096
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESCN(C(=O)C1(CC(=O)O)Cc2ccccc2C1)c1nc2ccc(N3CC(CCN)C3)cc2s1
InChIInChI=1S/C25H28N4O3S/c1-28(23(32)25(13-22(30)31)11-17-4-2-3-5-18(17)12-25)24-27-20-7-6-19(10-21(20)33-24)29-14-16(15-29)8-9-26/h2-7,10,16H,8-9,11-15,26H2,1H3,(H,30,31)
InChIKeyWLCDOTYPVBDICA-UHFFFAOYSA-N
XLogP3.30
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135338803
2-[2-[[6-[3-(dimethylamino)cyclobutyl]oxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135336782
tert-butyl 2-[2-[[6-(4,4-dimethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
CID 135338717
2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 142433159
2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 175160030
3-[[2-[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]-methylamino]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium
CID 146469317
tert-butyl 2-[2-[[5-[3-(dimethylamino)propoxy]-6-methoxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
CID 146458289
2-[2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146469351
2-[methyl-(6-methyl-1,3-benzothiazol-2-yl)amino]acetic acid
CID 56724774
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 43961566
1-(1,3-benzodioxol-5-yl)-N-(1,3-benzothiazol-2-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46589855
trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide
CID 34248200

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The IUPAC name of 2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 135337096) is 2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The canonical SMILES for 2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is CN(C(=O)C1(CC(=O)O)Cc2ccccc2C1)c1nc2ccc(N3CC(CCN)C3)cc2s1.
What is the InChIKey of 2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The InChIKey is WLCDOTYPVBDICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-28(23(32)25(13-22(30)31)11-17-4-2-3-5-18(17)12-25)24-27-20-7-6-19(10-21(20)33-24)29-14-16(15-29)8-9-26/h2-7,10,16H,8-9,11-15,26H2,1H3,(H,30,31).
What are the key properties of 2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 464.59 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 135337096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).