N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide

C23H32N4O2 — CID 9254937

IUPACN-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C23H32N4O2/c1-16(21(28)27-8-6-26(7-9-27)20-2-4-24-5-3-20)25-22(29)23-13-17-10-18(14-23)12-19(11-17)15-23/h2-5,16-19H,6-15H2,1H3,(H,25,29)/t16-,17?,18?,19?,23?/m0/s1
InChIKeyKLJNLYOBXWEEAK-LXGFQCHUSA-N
MW396.54 g/mol
LogP2.45
Rot. Bonds4

About N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide

N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide (PubChem CID 9254937) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
PubChem CID9254937
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC NameN-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C23H32N4O2/c1-16(21(28)27-8-6-26(7-9-27)20-2-4-24-5-3-20)25-22(29)23-13-17-10-18(14-23)12-19(11-17)15-23/h2-5,16-19H,6-15H2,1H3,(H,25,29)/t16-,17?,18?,19?,23?/m0/s1
InChIKeyKLJNLYOBXWEEAK-LXGFQCHUSA-N
XLogP2.45
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide
CID 9269218
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]adamantane-1-carboxamide
CID 7149964
N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide
CID 9255431
N-[(2R)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide
CID 9255435
N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 112800559
2-chloro-N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 9254602
N-[2-oxo-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]ethyl]adamantane-1-carboxamide
CID 51122491
4-fluoro-N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 9255097
N-[(2R)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 2558168
1-adamantyl-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 2957139
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]pyridine-4-carboxamide
CID 110347461
N-[(2R)-1-(4-iodoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 29404544

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide (CID 9254937) is N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide is C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(c2ccncc2)CC1.
What is the InChIKey of N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide?
The InChIKey is KLJNLYOBXWEEAK-LXGFQCHUSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-16(21(28)27-8-6-26(7-9-27)20-2-4-24-5-3-20)25-22(29)23-13-17-10-18(14-23)12-19(11-17)15-23/h2-5,16-19H,6-15H2,1H3,(H,25,29)/t16-,17?,18?,19?,23?/m0/s1.
What are the key properties of N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide?
N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 9254937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).