2-[[(1R)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid

C24H23N3O3S — CID 58367261

IUPAC2-[[(1R)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
SMILES[C-]#[N+]c1cc(-c2ncc(-c3cccc4c3CC[C@H]4NCC(=O)O)s2)ccc1OC(C)C
InChIInChI=1S/C24H23N3O3S/c1-14(2)30-21-10-7-15(11-20(21)25-3)24-27-12-22(31-24)18-6-4-5-17-16(18)8-9-19(17)26-13-23(28)29/h4-7,10-12,14,19,26H,8-9,13H2,1-2H3,(H,28,29)/t19-/m1/s1
InChIKeyPHRXLEQVWLQADG-LJQANCHMSA-N
MW433.53 g/mol
LogP5.48
Rot. Bonds7

About 2-[[(1R)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid

2-[[(1R)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid (PubChem CID 58367261) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[[(1R)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1R)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
PubChem CID58367261
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name2-[[(1R)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
SMILES[C-]#[N+]c1cc(-c2ncc(-c3cccc4c3CC[C@H]4NCC(=O)O)s2)ccc1OC(C)C
InChIInChI=1S/C24H23N3O3S/c1-14(2)30-21-10-7-15(11-20(21)25-3)24-27-12-22(31-24)18-6-4-5-17-16(18)8-9-19(17)26-13-23(28)29/h4-7,10-12,14,19,26H,8-9,13H2,1-2H3,(H,28,29)/t19-/m1/s1
InChIKeyPHRXLEQVWLQADG-LJQANCHMSA-N
XLogP5.48
TPSA75.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[[(1R)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid with MolForge

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Related Compounds

1-(3-hydroxypyrrolidin-1-yl)-2-[[(1S)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]ethanone
CID 140633483
2-[[(1S)-4-[2-(3-amino-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-N,N-dimethylacetamide
CID 89215531
2-[[(1S)-4-[2-(3-amino-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 89215568
5-[5-[(1S)-1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
CID 53233215
2-methoxy-N-[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide
CID 123794890
N-[(1S)-4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-(dimethylamino)acetamide
CID 53233436
N-[(1S)-4-[2-[3-(dimethylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-2-pyrrolidin-1-ylacetamide
CID 139438114
N-[4-[2-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-phenylmethanesulfinamide
CID 134424772
methyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate
CID 123394633
N-[4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-1-carboxamide
CID 123521819
4-[2-[3-(methylamino)-4-propan-2-yloxyphenyl]-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-ol
CID 123969969
2-(3-cyano-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3-thiazole
CID 58367097

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?
The IUPAC name of 2-[[(1R)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid (CID 58367261) is 2-[[(1R)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(1R)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?
The canonical SMILES for 2-[[(1R)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid is [C-]#[N+]c1cc(-c2ncc(-c3cccc4c3CC[C@H]4NCC(=O)O)s2)ccc1OC(C)C.
What is the InChIKey of 2-[[(1R)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?
The InChIKey is PHRXLEQVWLQADG-LJQANCHMSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-14(2)30-21-10-7-15(11-20(21)25-3)24-27-12-22(31-24)18-6-4-5-17-16(18)8-9-19(17)26-13-23(28)29/h4-7,10-12,14,19,26H,8-9,13H2,1-2H3,(H,28,29)/t19-/m1/s1.
What are the key properties of 2-[[(1R)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?
2-[[(1R)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid has a molecular weight of 433.53 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-4-[2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid is sourced from PubChem (CID 58367261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).