N-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-(3,3-dimethylbutanoylamino)pyrazine-2-carboxamide

C24H28N6O3 — CID 42866648

IUPACN-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-(3,3-dimethylbutanoylamino)pyrazine-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1nccnc1C(=O)NC1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C24H28N6O3/c1-24(2,3)14-19(31)29-21-20(26-9-10-27-21)22(32)28-18-7-11-30(12-8-18)23(33)17-6-4-5-16(13-17)15-25/h4-6,9-10,13,18H,7-8,11-12,14H2,1-3H3,(H,28,32)(H,27,29,31)
InChIKeyGCMXCIJPRMZFRI-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.76
Rot. Bonds5

About N-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-(3,3-dimethylbutanoylamino)pyrazine-2-carboxamide

N-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-(3,3-dimethylbutanoylamino)pyrazine-2-carboxamide (PubChem CID 42866648) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-(3,3-dimethylbutanoylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-(3,3-dimethylbutanoylamino)pyrazine-2-carboxamide
PubChem CID42866648
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC NameN-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-(3,3-dimethylbutanoylamino)pyrazine-2-carboxamide
SMILESCC(C)(C)CC(=O)Nc1nccnc1C(=O)NC1CCN(C(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C24H28N6O3/c1-24(2,3)14-19(31)29-21-20(26-9-10-27-21)22(32)28-18-7-11-30(12-8-18)23(33)17-6-4-5-16(13-17)15-25/h4-6,9-10,13,18H,7-8,11-12,14H2,1-3H3,(H,28,32)(H,27,29,31)
InChIKeyGCMXCIJPRMZFRI-UHFFFAOYSA-N
XLogP2.76
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,3-dimethylbutanoylamino)-N-[1-(4-fluorobenzoyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 91634641
N-[1-(3-cyanobenzoyl)piperidin-4-yl]pyridine-4-carboxamide
CID 110820488
N-[1-(3-cyanobenzoyl)piperidin-4-yl]pyridine-2-carboxamide
CID 110820497
3-benzamido-N-(1-benzoylpiperidin-4-yl)pyrazine-2-carboxamide
CID 90488210
1-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-propylurea
CID 110820501
3-(furan-3-carbonylamino)-N-[1-(3-methylbenzoyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 42866687
N-(1-acetylpiperidin-4-yl)-3-cyanobenzamide
CID 46612755
methyl 4-[(3-cyanobenzoyl)amino]piperidine-1-carboxylate
CID 86841427
N-[1-(3-fluorobenzoyl)piperidin-4-yl]-3-(furan-3-carbonylamino)pyrazine-2-carboxamide
CID 42866684
N-[1-(3-chlorobenzoyl)piperidin-4-yl]-3,3-dimethylbutanamide
CID 110821022
3-cyano-N-[1-(furan-3-carbonyl)piperidin-4-yl]benzamide
CID 38209527
N-(1-benzoylpiperidin-4-yl)-3-[(4-fluorobenzoyl)amino]pyrazine-2-carboxamide
CID 42853839

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-(3,3-dimethylbutanoylamino)pyrazine-2-carboxamide?
The IUPAC name of N-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-(3,3-dimethylbutanoylamino)pyrazine-2-carboxamide (CID 42866648) is N-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-(3,3-dimethylbutanoylamino)pyrazine-2-carboxamide.
What is the SMILES notation for N-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-(3,3-dimethylbutanoylamino)pyrazine-2-carboxamide?
The canonical SMILES for N-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-(3,3-dimethylbutanoylamino)pyrazine-2-carboxamide is CC(C)(C)CC(=O)Nc1nccnc1C(=O)NC1CCN(C(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of N-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-(3,3-dimethylbutanoylamino)pyrazine-2-carboxamide?
The InChIKey is GCMXCIJPRMZFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-24(2,3)14-19(31)29-21-20(26-9-10-27-21)22(32)28-18-7-11-30(12-8-18)23(33)17-6-4-5-16(13-17)15-25/h4-6,9-10,13,18H,7-8,11-12,14H2,1-3H3,(H,28,32)(H,27,29,31).
What are the key properties of N-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-(3,3-dimethylbutanoylamino)pyrazine-2-carboxamide?
N-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-(3,3-dimethylbutanoylamino)pyrazine-2-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-cyanobenzoyl)piperidin-4-yl]-3-(3,3-dimethylbutanoylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 42866648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).