4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide

C22H32N6O2 — CID 55909740

IUPAC4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide
SMILESCCC(CC)C(=O)N1CCC(NC(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1
InChIInChI=1S/C22H32N6O2/c1-3-18(4-2)21(29)27-9-6-19(7-10-27)25-22(30)28-13-11-26(12-14-28)20-15-17(16-23)5-8-24-20/h5,8,15,18-19H,3-4,6-7,9-14H2,1-2H3,(H,25,30)
InChIKeyXTXHDZTWQGOEBY-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.21
Rot. Bonds5

About 4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide

4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide (PubChem CID 55909740) has the molecular formula C22H32N6O2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide
PubChem CID55909740
Molecular FormulaC22H32N6O2
Molecular Weight412.54 g/mol
Exact Mass412.26
IUPAC Name4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide
SMILESCCC(CC)C(=O)N1CCC(NC(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1
InChIInChI=1S/C22H32N6O2/c1-3-18(4-2)21(29)27-9-6-19(7-10-27)25-22(30)28-13-11-26(12-14-28)20-15-17(16-23)5-8-24-20/h5,8,15,18-19H,3-4,6-7,9-14H2,1-2H3,(H,25,30)
InChIKeyXTXHDZTWQGOEBY-UHFFFAOYSA-N
XLogP2.21
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide with MolForge

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Related Compounds

2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
6-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]pyridine-3-carbonitrile
CID 47054697
4-(4-cyano-2-pyridinyl)-N-[[(1R,2S)-2-methylcyclopropyl]methyl]piperazine-1-carboxamide
CID 94125172
N-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrrolidine-1-carboxamide
CID 124507283
[1-(4-cyano-2-pyridinyl)pyrrolidin-3-yl]carbamic acid
CID 142318568
4-(4-cyano-2-pyridinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 51084077
N-cyclohexyl-4-(2-ethylbutanoyl)-1,4-diazepane-1-carboxamide
CID 110811406
2-[4-(ethylaminomethyl)piperidin-1-yl]pyridine-4-carbonitrile
CID 80551978
4-(4-cyano-2-pyridinyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carboxamide
CID 55589982
2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 95573247
2-[4-[(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 98273921
2-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 119112234

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide (CID 55909740) is 4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide is CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1.
What is the InChIKey of 4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide?
The InChIKey is XTXHDZTWQGOEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2/c1-3-18(4-2)21(29)27-9-6-19(7-10-27)25-22(30)28-13-11-26(12-14-28)20-15-17(16-23)5-8-24-20/h5,8,15,18-19H,3-4,6-7,9-14H2,1-2H3,(H,25,30).
What are the key properties of 4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide?
4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-pyridinyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 55909740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).