[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate

C16H24N2O5S — CID 55405600

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCC(OC(=O)CC1CCS(=O)(=O)C1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C16H24N2O5S/c1-12(15(20)18-16(11-17)6-3-2-4-7-16)23-14(19)9-13-5-8-24(21,22)10-13/h12-13H,2-10H2,1H3,(H,18,20)
InChIKeyDVSBOGUQTZJMPQ-UHFFFAOYSA-N
MW356.44 g/mol
LogP1.09
Rot. Bonds5

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate (PubChem CID 55405600) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
PubChem CID55405600
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCC(OC(=O)CC1CCS(=O)(=O)C1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C16H24N2O5S/c1-12(15(20)18-16(11-17)6-3-2-4-7-16)23-14(19)9-13-5-8-24(21,22)10-13/h12-13H,2-10H2,1H3,(H,18,20)
InChIKeyDVSBOGUQTZJMPQ-UHFFFAOYSA-N
XLogP1.09
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate 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

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736550
N-(1-cyanocyclohexyl)-2-methoxypropanamide
CID 112685947
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
CID 8763963
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 45352139
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736776
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788458
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 9134802
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 8642505
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55425725
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736243
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55999934
(2R)-N-(1-cyanocyclopropyl)-2-cycloheptyloxypropanamide
CID 97063618

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate (CID 55405600) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate is CC(OC(=O)CC1CCS(=O)(=O)C1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
The InChIKey is DVSBOGUQTZJMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S/c1-12(15(20)18-16(11-17)6-3-2-4-7-16)23-14(19)9-13-5-8-24(21,22)10-13/h12-13H,2-10H2,1H3,(H,18,20).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate has a molecular weight of 356.44 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 55405600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).