[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate

C20H23BrN2O3S — CID 99846728

IUPAC[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
SMILESCc1csc([C@H](C#N)C(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)n1
InChIInChI=1S/C20H23BrN2O3S/c1-12-10-27-18(23-12)15(8-22)16(24)9-26-17(25)7-19-3-13-2-14(4-19)6-20(21,5-13)11-19/h10,13-15H,2-7,9,11H2,1H3/t13-,14-,15-,19?,20?/m1/s1
InChIKeySLGAUMZBHZWHSM-IXERNEQCSA-N
MW451.39 g/mol
LogP4.30
Rot. Bonds6

About [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate

[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate (PubChem CID 99846728) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate.

Molecular Properties

Compound Name[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
PubChem CID99846728
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
SMILESCc1csc([C@H](C#N)C(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)n1
InChIInChI=1S/C20H23BrN2O3S/c1-12-10-27-18(23-12)15(8-22)16(24)9-26-17(25)7-19-3-13-2-14(4-19)6-20(21,5-13)11-19/h10,13-15H,2-7,9,11H2,1H3/t13-,14-,15-,19?,20?/m1/s1
InChIKeySLGAUMZBHZWHSM-IXERNEQCSA-N
XLogP4.30
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 40620903
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(4-methoxyphenyl)acetate
CID 8870357
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-methylbut-2-enoate
CID 8936558
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-phenylsulfanylpropanoate
CID 8938933
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-chlorophenoxy)acetate
CID 8940293
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
CID 9060544
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 8945656
4-(2,6-dibromo-4-methylphenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 43058505
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 9059740
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 11935086
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8954598
phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98292289

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate?
The IUPAC name of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate (CID 99846728) is [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate.
What is the SMILES notation for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate?
The canonical SMILES for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate is Cc1csc([C@H](C#N)C(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)n1.
What is the InChIKey of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate?
The InChIKey is SLGAUMZBHZWHSM-IXERNEQCSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-12-10-27-18(23-12)15(8-22)16(24)9-26-17(25)7-19-3-13-2-14(4-19)6-20(21,5-13)11-19/h10,13-15H,2-7,9,11H2,1H3/t13-,14-,15-,19?,20?/m1/s1.
What are the key properties of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate?
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate has a molecular weight of 451.39 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(5R,7R)-3-bromo-1-adamantyl]acetate is sourced from PubChem (CID 99846728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).