2-[5-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C31H32N2O3S — CID 23111681

IUPAC2-[5-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCN(Cc1ccc(COc2ccc3c(c2)CCC3CC(=O)O)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C31H32N2O3S/c1-2-16-33(31-32-29(21-37-31)24-6-4-3-5-7-24)19-22-8-10-23(11-9-22)20-36-27-14-15-28-25(17-27)12-13-26(28)18-30(34)35/h3-11,14-15,17,21,26H,2,12-13,16,18-20H2,1H3,(H,34,35)
InChIKeySZTIRHUSVRRQRW-UHFFFAOYSA-N
MW512.68 g/mol
LogP7.31
Rot. Bonds11

About 2-[5-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[5-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 23111681) has the molecular formula C31H32N2O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is 2-[5-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID23111681
Molecular FormulaC31H32N2O3S
Molecular Weight512.68 g/mol
Exact Mass512.21
IUPAC Name2-[5-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCN(Cc1ccc(COc2ccc3c(c2)CCC3CC(=O)O)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C31H32N2O3S/c1-2-16-33(31-32-29(21-37-31)24-6-4-3-5-7-24)19-22-8-10-23(11-9-22)20-36-27-14-15-28-25(17-27)12-13-26(28)18-30(34)35/h3-11,14-15,17,21,26H,2,12-13,16,18-20H2,1H3,(H,34,35)
InChIKeySZTIRHUSVRRQRW-UHFFFAOYSA-N
XLogP7.31
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 8-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate
CID 23111861
2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid
CID 58675101
3-[2-fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23143312
3-[2-fluoro-4-[[4-[[2-(4-fluorophenyl)ethyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23143329
2-[5-(2-ethoxy-2-oxoethoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 86196999
3-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-propylamino]methyl]benzoyl]amino]propanoic acid
CID 58675021
3-[cyclopentyl-[4-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid;hydrochloride
CID 68648226
methyl 2-[4-[[4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]phenyl]methoxy]phenyl]acetate
CID 68883515
2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 58990641
2-[(1S)-5-[3-[methyl-(5-thiophen-3-ylpyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 67018993
methyl 3-[4-[[6-[[2-phenylethyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-3-pyridinyl]methoxy]phenyl]propanoate
CID 23143298
N-(cyclopropylmethyl)-4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenoxyethyl)amino]methyl]benzamide
CID 23907779

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[5-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 23111681) is 2-[5-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CCCN(Cc1ccc(COc2ccc3c(c2)CCC3CC(=O)O)cc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[5-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is SZTIRHUSVRRQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3S/c1-2-16-33(31-32-29(21-37-31)24-6-4-3-5-7-24)19-22-8-10-23(11-9-22)20-36-27-14-15-28-25(17-27)12-13-26(28)18-30(34)35/h3-11,14-15,17,21,26H,2,12-13,16,18-20H2,1H3,(H,34,35).
What are the key properties of 2-[5-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[5-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 512.68 g/mol, XLogP of 7.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 23111681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).