2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide

C21H32N4O3 — CID 92756865

IUPAC2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide
SMILESCC(C)(C)CC(=O)N1CCN(c2ncccc2C(=O)NC[C@@H]2CCCO2)CC1
InChIInChI=1S/C21H32N4O3/c1-21(2,3)14-18(26)24-9-11-25(12-10-24)19-17(7-4-8-22-19)20(27)23-15-16-6-5-13-28-16/h4,7-8,16H,5-6,9-15H2,1-3H3,(H,23,27)/t16-/m0/s1
InChIKeyAJEBOYQKVFJSKO-INIZCTEOSA-N
MW388.51 g/mol
LogP2.08
Rot. Bonds5

About 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide

2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide (PubChem CID 92756865) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide
PubChem CID92756865
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide
SMILESCC(C)(C)CC(=O)N1CCN(c2ncccc2C(=O)NC[C@@H]2CCCO2)CC1
InChIInChI=1S/C21H32N4O3/c1-21(2,3)14-18(26)24-9-11-25(12-10-24)19-17(7-4-8-22-19)20(27)23-15-16-6-5-13-28-16/h4,7-8,16H,5-6,9-15H2,1-3H3,(H,23,27)/t16-/m0/s1
InChIKeyAJEBOYQKVFJSKO-INIZCTEOSA-N
XLogP2.08
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-methylpentanoyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 92756835
2-[4-(2-methylbenzoyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 46084284
2-[4-(2-methylbenzoyl)piperazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 92760589
2-(azepan-1-yl)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 3192331
N-(oxolan-2-ylmethyl)-2-piperidin-1-ylpyridine-3-carboxamide
CID 3192318
N-[(2S)-butan-2-yl]-4-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxamide
CID 92756864
N-(cyclohexylmethyl)-4-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxamide
CID 92757124
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 42691389
2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 46084292
4-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-2-pyridinyl]-N-(2-propan-2-ylphenyl)piperazine-1-carboxamide
CID 92761567
N-[(2-fluorophenyl)methyl]-4-[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxamide
CID 92760923
N-[(3-methoxyphenyl)methyl]-4-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxamide
CID 92761216

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide (CID 92756865) is 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide is CC(C)(C)CC(=O)N1CCN(c2ncccc2C(=O)NC[C@@H]2CCCO2)CC1.
What is the InChIKey of 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide?
The InChIKey is AJEBOYQKVFJSKO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-21(2,3)14-18(26)24-9-11-25(12-10-24)19-17(7-4-8-22-19)20(27)23-15-16-6-5-13-28-16/h4,7-8,16H,5-6,9-15H2,1-3H3,(H,23,27)/t16-/m0/s1.
What are the key properties of 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide?
2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 92756865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).