N-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide

C18H22N4O — CID 51197527

IUPACN-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(N3CCCCCC3)cc2)cn1
InChIInChI=1S/C18H22N4O/c1-14-12-20-17(13-19-14)18(23)21-15-6-8-16(9-7-15)22-10-4-2-3-5-11-22/h6-9,12-13H,2-5,10-11H2,1H3,(H,21,23)
InChIKeyKNERDERIERSORX-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.42
Rot. Bonds3

About N-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide

N-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide (PubChem CID 51197527) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide
PubChem CID51197527
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC NameN-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(N3CCCCCC3)cc2)cn1
InChIInChI=1S/C18H22N4O/c1-14-12-20-17(13-19-14)18(23)21-15-6-8-16(9-7-15)22-10-4-2-3-5-11-22/h6-9,12-13H,2-5,10-11H2,1H3,(H,21,23)
InChIKeyKNERDERIERSORX-UHFFFAOYSA-N
XLogP3.42
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methylphenyl)-5-piperidin-1-ylpyridine-2-carboxamide
CID 109182799
5-(cycloheptylamino)-N-(4-pyrrolidin-1-ylphenyl)pyrazine-2-carboxamide
CID 109287624
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950100
N-(4-tert-butylphenyl)-5-piperidin-1-ylpyridine-2-carboxamide
CID 109182819
N-[4-(azepan-1-yl)phenyl]-2-methylpyrimidine-4-carboxamide
CID 55856932
5-(azepan-1-yl)-N-(4-bromophenyl)pyridine-2-carboxamide
CID 109196891
6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 38697211
5-(azepan-1-yl)-N-(4-methoxyphenyl)pyridine-2-carboxamide
CID 109196895
N-(4-iodophenyl)-5-methylpyrazine-2-carboxamide
CID 2388228
5-[(5-methyl-1,2-oxazol-3-yl)amino]-N-(4-piperidin-1-ylphenyl)pyridine-2-carboxamide
CID 109200617
5-(4-fluoroanilino)-N-(4-pyrrolidin-1-ylphenyl)pyridine-2-carboxamide
CID 109199047
5-methyl-N-(4-piperidin-1-ylphenyl)-1,3-oxazole-2-carboxamide
CID 84577750

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide (CID 51197527) is N-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(N3CCCCCC3)cc2)cn1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is KNERDERIERSORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-14-12-20-17(13-19-14)18(23)21-15-6-8-16(9-7-15)22-10-4-2-3-5-11-22/h6-9,12-13H,2-5,10-11H2,1H3,(H,21,23).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide?
N-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 51197527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).