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

C24H40N4O3S — CID 22722960

IUPACS-[2-[2-(1-adamantyl)ethyl-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]carbamoyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)NCC(=O)N1CCN(C)CC1
InChIInChI=1S/C24H40N4O3S/c1-18(29)32-10-9-28(23(31)25-17-22(30)27-7-5-26(2)6-8-27)4-3-24-14-19-11-20(15-24)13-21(12-19)16-24/h19-21H,3-17H2,1-2H3,(H,25,31)
InChIKeyCOXTXMSIPJUENB-UHFFFAOYSA-N
MW464.68 g/mol
LogP2.66
Rot. Bonds8

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

S-[2-[2-(1-adamantyl)ethyl-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]carbamoyl]amino]ethyl] ethanethioate (PubChem CID 22722960) has the molecular formula C24H40N4O3S and a molecular weight of 464.68 g/mol. Its IUPAC name is S-[2-[2-(1-adamantyl)ethyl-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]carbamoyl]amino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-(1-adamantyl)ethyl-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]carbamoyl]amino]ethyl] ethanethioate
PubChem CID22722960
Molecular FormulaC24H40N4O3S
Molecular Weight464.68 g/mol
Exact Mass464.28
IUPAC NameS-[2-[2-(1-adamantyl)ethyl-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]carbamoyl]amino]ethyl] ethanethioate
SMILESCC(=O)SCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)NCC(=O)N1CCN(C)CC1
InChIInChI=1S/C24H40N4O3S/c1-18(29)32-10-9-28(23(31)25-17-22(30)27-7-5-26(2)6-8-27)4-3-24-14-19-11-20(15-24)13-21(12-19)16-24/h19-21H,3-17H2,1-2H3,(H,25,31)
InChIKeyCOXTXMSIPJUENB-UHFFFAOYSA-N
XLogP2.66
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.68
LogP ≤ 52.66
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-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]carbamoyl]amino]ethyl] ethanethioate?
The IUPAC name of S-[2-[2-(1-adamantyl)ethyl-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]carbamoyl]amino]ethyl] ethanethioate (CID 22722960) is S-[2-[2-(1-adamantyl)ethyl-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]carbamoyl]amino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-(1-adamantyl)ethyl-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]carbamoyl]amino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[2-(1-adamantyl)ethyl-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]carbamoyl]amino]ethyl] ethanethioate is CC(=O)SCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)NCC(=O)N1CCN(C)CC1.
What is the InChIKey of S-[2-[2-(1-adamantyl)ethyl-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]carbamoyl]amino]ethyl] ethanethioate?
The InChIKey is COXTXMSIPJUENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O3S/c1-18(29)32-10-9-28(23(31)25-17-22(30)27-7-5-26(2)6-8-27)4-3-24-14-19-11-20(15-24)13-21(12-19)16-24/h19-21H,3-17H2,1-2H3,(H,25,31).
What are the key properties of S-[2-[2-(1-adamantyl)ethyl-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]carbamoyl]amino]ethyl] ethanethioate?
S-[2-[2-(1-adamantyl)ethyl-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]carbamoyl]amino]ethyl] ethanethioate has a molecular weight of 464.68 g/mol, XLogP of 2.66, 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-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]carbamoyl]amino]ethyl] ethanethioate is sourced from PubChem (CID 22722960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).