N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide

C21H31N5O3S — CID 25285304

IUPACN-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide
SMILESO=C(NCCS(=O)(=O)N1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31N5O3S/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-9-30(28,29)26-7-5-25(6-8-26)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)
InChIKeyTVKHPVDJJLGUTI-UHFFFAOYSA-N
MW433.58 g/mol
LogP1.26
Rot. Bonds6

About N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide

N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide (PubChem CID 25285304) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide
PubChem CID25285304
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC NameN-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide
SMILESO=C(NCCS(=O)(=O)N1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31N5O3S/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-9-30(28,29)26-7-5-25(6-8-26)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)
InChIKeyTVKHPVDJJLGUTI-UHFFFAOYSA-N
XLogP1.26
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide 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 N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide (CID 25285304) is N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide is O=C(NCCS(=O)(=O)N1CCN(c2ncccn2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide?
The InChIKey is TVKHPVDJJLGUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-9-30(28,29)26-7-5-25(6-8-26)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27).
What are the key properties of N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide?
N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]adamantane-1-carboxamide is sourced from PubChem (CID 25285304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).