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

C25H42N4O3S — CID 10140559

IUPACS-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)NC(C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C25H42N4O3S/c1-18(23(31)28-8-6-27(3)7-9-28)26-24(32)29(10-11-33-19(2)30)5-4-25-15-20-12-21(16-25)14-22(13-20)17-25/h18,20-22H,4-17H2,1-3H3,(H,26,32)
InChIKeyRHBUPFGLSRMOLY-UHFFFAOYSA-N
MW478.70 g/mol
LogP3.05
Rot. Bonds8

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

S-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate (PubChem CID 10140559) has the molecular formula C25H42N4O3S and a molecular weight of 478.70 g/mol. Its IUPAC name is S-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
PubChem CID10140559
Molecular FormulaC25H42N4O3S
Molecular Weight478.70 g/mol
Exact Mass478.30
IUPAC NameS-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)NC(C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C25H42N4O3S/c1-18(23(31)28-8-6-27(3)7-9-28)26-24(32)29(10-11-33-19(2)30)5-4-25-15-20-12-21(16-25)14-22(13-20)17-25/h18,20-22H,4-17H2,1-3H3,(H,26,32)
InChIKeyRHBUPFGLSRMOLY-UHFFFAOYSA-N
XLogP3.05
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.70
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate (CID 10140559) is S-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate is CC(=O)SCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)NC(C)C(=O)N1CCN(C)CC1.
What is the InChIKey of S-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
The InChIKey is RHBUPFGLSRMOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O3S/c1-18(23(31)28-8-6-27(3)7-9-28)26-24(32)29(10-11-33-19(2)30)5-4-25-15-20-12-21(16-25)14-22(13-20)17-25/h18,20-22H,4-17H2,1-3H3,(H,26,32).
What are the key properties of S-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate?
S-[2-[2-(1-adamantyl)ethyl-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate has a molecular weight of 478.70 g/mol, XLogP of 3.05, 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-[[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]amino]ethyl] ethanethioate is sourced from PubChem (CID 10140559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).