[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate

C22H24N2O3S — CID 8642505

IUPAC[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ccc2ccccc2c1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C22H24N2O3S/c1-16(21(26)24-22(15-23)11-5-2-6-12-22)27-20(25)14-28-19-10-9-17-7-3-4-8-18(17)13-19/h3-4,7-10,13,16H,2,5-6,11-12,14H2,1H3,(H,24,26)/t16-/m1/s1
InChIKeyPIXXKUXDFLJAOV-MRXNPFEDSA-N
MW396.51 g/mol
LogP4.21
Rot. Bonds6

About [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate

[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate (PubChem CID 8642505) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
PubChem CID8642505
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ccc2ccccc2c1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C22H24N2O3S/c1-16(21(26)24-22(15-23)11-5-2-6-12-22)27-20(25)14-28-19-10-9-17-7-3-4-8-18(17)13-19/h3-4,7-10,13,16H,2,5-6,11-12,14H2,1H3,(H,24,26)/t16-/m1/s1
InChIKeyPIXXKUXDFLJAOV-MRXNPFEDSA-N
XLogP4.21
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate 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

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7812266
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-indol-1-ylpropanoate
CID 55378756
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-phenoxyphenoxy)acetate
CID 55509116
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193924
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788458
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508382
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 46629577
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 8763963
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795730
N-(1-cyanocycloheptyl)-2-phenylsulfanylacetamide
CID 47149296
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795760
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795763

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate (CID 8642505) is [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate is C[C@@H](OC(=O)CSc1ccc2ccccc2c1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is PIXXKUXDFLJAOV-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-16(21(26)24-22(15-23)11-5-2-6-12-22)27-20(25)14-28-19-10-9-17-7-3-4-8-18(17)13-19/h3-4,7-10,13,16H,2,5-6,11-12,14H2,1H3,(H,24,26)/t16-/m1/s1.
What are the key properties of [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate?
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 396.51 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 8642505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).