[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate

C23H23N3O3S — CID 8857566

IUPAC[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESC[C@@H](OC(=O)c1csc(NCc2ccccc2)n1)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C23H23N3O3S/c1-15(21(27)25-19-11-10-17-8-5-9-18(17)12-19)29-22(28)20-14-30-23(26-20)24-13-16-6-3-2-4-7-16/h2-4,6-7,10-12,14-15H,5,8-9,13H2,1H3,(H,24,26)(H,25,27)/t15-/m1/s1
InChIKeyZGYKFZMPANRTSL-OAHLLOKOSA-N
MW421.52 g/mol
LogP4.43
Rot. Bonds7

About [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate

[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (PubChem CID 8857566) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
PubChem CID8857566
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
SMILESC[C@@H](OC(=O)c1csc(NCc2ccccc2)n1)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C23H23N3O3S/c1-15(21(27)25-19-11-10-17-8-5-9-18(17)12-19)29-22(28)20-14-30-23(26-20)24-13-16-6-3-2-4-7-16/h2-4,6-7,10-12,14-15H,5,8-9,13H2,1H3,(H,24,26)(H,25,27)/t15-/m1/s1
InChIKeyZGYKFZMPANRTSL-OAHLLOKOSA-N
XLogP4.43
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957242
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 8857428
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 46792677
[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 124818055
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 8857596
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8578547
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383060
[(2R)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010390
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8981178
[2-(4-methylanilino)-2-oxoethyl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957336
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605269
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 46827242

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate (CID 8857566) is [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is C[C@@H](OC(=O)c1csc(NCc2ccccc2)n1)C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is ZGYKFZMPANRTSL-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15(21(27)25-19-11-10-17-8-5-9-18(17)12-19)29-22(28)20-14-30-23(26-20)24-13-16-6-3-2-4-7-16/h2-4,6-7,10-12,14-15H,5,8-9,13H2,1H3,(H,24,26)(H,25,27)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate?
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 8857566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).