S-[2-[2-(1-adamantyl)ethyl-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate

C24H39N3O4S — CID 59923482

IUPACS-[2-[2-(1-adamantyl)ethyl-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](C)C(=O)N1CCOCC1
InChIInChI=1S/C24H39N3O4S/c1-17(22(29)26-5-8-31-9-6-26)25-23(30)27(7-10-32-18(2)28)4-3-24-14-19-11-20(15-24)13-21(12-19)16-24/h17,19-21H,3-16H2,1-2H3,(H,25,30)/t17-,19?,20?,21?,24?/m0/s1
InChIKeyOYDKXCFAMQSEBA-XXAPSYRMSA-N
MW465.66 g/mol
LogP3.13
Rot. Bonds8

About S-[2-[2-(1-adamantyl)ethyl-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate

S-[2-[2-(1-adamantyl)ethyl-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate (PubChem CID 59923482) has the molecular formula C24H39N3O4S and a molecular weight of 465.66 g/mol. Its IUPAC name is S-[2-[2-(1-adamantyl)ethyl-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-(1-adamantyl)ethyl-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
PubChem CID59923482
Molecular FormulaC24H39N3O4S
Molecular Weight465.66 g/mol
Exact Mass465.27
IUPAC NameS-[2-[2-(1-adamantyl)ethyl-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](C)C(=O)N1CCOCC1
InChIInChI=1S/C24H39N3O4S/c1-17(22(29)26-5-8-31-9-6-26)25-23(30)27(7-10-32-18(2)28)4-3-24-14-19-11-20(15-24)13-21(12-19)16-24/h17,19-21H,3-16H2,1-2H3,(H,25,30)/t17-,19?,20?,21?,24?/m0/s1
InChIKeyOYDKXCFAMQSEBA-XXAPSYRMSA-N
XLogP3.13
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[2-[2-(1-adamantyl)ethyl-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(1-adamantyl)ethyl-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[2-(1-adamantyl)ethyl-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate (CID 59923482) is S-[2-[2-(1-adamantyl)ethyl-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-(1-adamantyl)ethyl-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[2-(1-adamantyl)ethyl-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate is CC(=O)SCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](C)C(=O)N1CCOCC1.
What is the InChIKey of S-[2-[2-(1-adamantyl)ethyl-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
The InChIKey is OYDKXCFAMQSEBA-XXAPSYRMSA-N. The full InChI is InChI=1S/C24H39N3O4S/c1-17(22(29)26-5-8-31-9-6-26)25-23(30)27(7-10-32-18(2)28)4-3-24-14-19-11-20(15-24)13-21(12-19)16-24/h17,19-21H,3-16H2,1-2H3,(H,25,30)/t17-,19?,20?,21?,24?/m0/s1.
What are the key properties of S-[2-[2-(1-adamantyl)ethyl-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
S-[2-[2-(1-adamantyl)ethyl-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate has a molecular weight of 465.66 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-(1-adamantyl)ethyl-[[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate is sourced from PubChem (CID 59923482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).