1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-methylsulfanylethyl)urea

C24H42N4O2S — CID 22723205

IUPAC1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-methylsulfanylethyl)urea
SMILESCSCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)NC(C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C24H42N4O2S/c1-18(22(29)27-8-6-26(2)7-9-27)25-23(30)28(10-11-31-3)5-4-24-15-19-12-20(16-24)14-21(13-19)17-24/h18-21H,4-17H2,1-3H3,(H,25,30)
InChIKeyQIQMBDCAMXGZAT-UHFFFAOYSA-N
MW450.69 g/mol
LogP3.13
Rot. Bonds8

About 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-methylsulfanylethyl)urea

1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-methylsulfanylethyl)urea (PubChem CID 22723205) has the molecular formula C24H42N4O2S and a molecular weight of 450.69 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-methylsulfanylethyl)urea.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-methylsulfanylethyl)urea
PubChem CID22723205
Molecular FormulaC24H42N4O2S
Molecular Weight450.69 g/mol
Exact Mass450.30
IUPAC Name1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-methylsulfanylethyl)urea
SMILESCSCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)NC(C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C24H42N4O2S/c1-18(22(29)27-8-6-26(2)7-9-27)25-23(30)28(10-11-31-3)5-4-24-15-19-12-20(16-24)14-21(13-19)17-24/h18-21H,4-17H2,1-3H3,(H,25,30)
InChIKeyQIQMBDCAMXGZAT-UHFFFAOYSA-N
XLogP3.13
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.69
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-methylsulfanylethyl)urea?
The IUPAC name of 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-methylsulfanylethyl)urea (CID 22723205) is 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-methylsulfanylethyl)urea.
What is the SMILES notation for 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-methylsulfanylethyl)urea?
The canonical SMILES for 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-methylsulfanylethyl)urea is CSCCN(CCC12CC3CC(CC(C3)C1)C2)C(=O)NC(C)C(=O)N1CCN(C)CC1.
What is the InChIKey of 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-methylsulfanylethyl)urea?
The InChIKey is QIQMBDCAMXGZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O2S/c1-18(22(29)27-8-6-26(2)7-9-27)25-23(30)28(10-11-31-3)5-4-24-15-19-12-20(16-24)14-21(13-19)17-24/h18-21H,4-17H2,1-3H3,(H,25,30).
What are the key properties of 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-methylsulfanylethyl)urea?
1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-methylsulfanylethyl)urea has a molecular weight of 450.69 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)ethyl]-3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2-methylsulfanylethyl)urea is sourced from PubChem (CID 22723205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).