N-[5-(4-aminophenyl)-3-(2,3-dihydrothiophen-2-yl)pyrazin-2-yl]-2-methylbutanamide

C19H22N4OS — CID 89009470

IUPACN-[5-(4-aminophenyl)-3-(2,3-dihydrothiophen-2-yl)pyrazin-2-yl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1ncc(-c2ccc(N)cc2)nc1C1CC=CS1
InChIInChI=1S/C19H22N4OS/c1-3-12(2)19(24)23-18-17(16-5-4-10-25-16)22-15(11-21-18)13-6-8-14(20)9-7-13/h4,6-12,16H,3,5,20H2,1-2H3,(H,21,23,24)
InChIKeyQIPMLAAIHRWHKE-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.40
Rot. Bonds5

About N-[5-(4-aminophenyl)-3-(2,3-dihydrothiophen-2-yl)pyrazin-2-yl]-2-methylbutanamide

N-[5-(4-aminophenyl)-3-(2,3-dihydrothiophen-2-yl)pyrazin-2-yl]-2-methylbutanamide (PubChem CID 89009470) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[5-(4-aminophenyl)-3-(2,3-dihydrothiophen-2-yl)pyrazin-2-yl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[5-(4-aminophenyl)-3-(2,3-dihydrothiophen-2-yl)pyrazin-2-yl]-2-methylbutanamide
PubChem CID89009470
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC NameN-[5-(4-aminophenyl)-3-(2,3-dihydrothiophen-2-yl)pyrazin-2-yl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1ncc(-c2ccc(N)cc2)nc1C1CC=CS1
InChIInChI=1S/C19H22N4OS/c1-3-12(2)19(24)23-18-17(16-5-4-10-25-16)22-15(11-21-18)13-6-8-14(20)9-7-13/h4,6-12,16H,3,5,20H2,1-2H3,(H,21,23,24)
InChIKeyQIPMLAAIHRWHKE-UHFFFAOYSA-N
XLogP4.40
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-bis(4-hydroxyphenyl)pyrazin-2-yl]-2-methylbutanamide
CID 136624987
N-[3-cyclohexyl-5-(4-nitrosophenyl)pyrazin-2-yl]-2-methylbutanamide
CID 143000408
N-[2-(2,3-dihydrothiophen-2-yl)-8-fluoro-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-methylbutanamide
CID 146743711
N-(3-benzyl-5-phenylpyrazin-2-yl)-2-methylbutanamide
CID 123843502
N-[5-(4-methoxyphenyl)-3-(2-methylpropyl)pyrazin-2-yl]-2-methylbutanamide
CID 143000514
N-[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]-2-methylbutanamide
CID 123965461
N-[5-(4-aminophenyl)-3-(2-cyclohexylethyl)pyrazin-2-yl]-3-methylbutanamide
CID 89009351
2-cyclohexyl-N-[3-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]acetamide;N-[3-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]acetamide;N-[3-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-2-methylbutanamide;N-[3-(cyclohexylmethyl)-5-(4-fluorophenyl)pyrazin-2-yl]-3-methylbutanamide
CID 157357352
2-cyclohexyl-N-[5-(4-fluorophenyl)-3-(2-methylpropyl)pyrazin-2-yl]acetamide;N-[5-(4-fluorophenyl)-3-(2-methylpropyl)pyrazin-2-yl]acetamide;N-[5-(4-fluorophenyl)-3-(2-methylpropyl)pyrazin-2-yl]-2-methylbutanamide;N-[5-(4-fluorophenyl)-3-(2-methylpropyl)pyrazin-2-yl]-3-methylbutanamide
CID 160808730
N-[5-(4-aminophenyl)-3-thiophen-2-ylpyrazin-2-yl]-2-cyclohexylacetamide
CID 123810383
N-(8-amino-2-methyl-5,6-dihydrobenzo[f]quinoxalin-3-yl)-2-methylbutanamide
CID 89009592
N-[3-(cyclopentylmethyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-3-methylbutanamide
CID 136625002

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-aminophenyl)-3-(2,3-dihydrothiophen-2-yl)pyrazin-2-yl]-2-methylbutanamide?
The IUPAC name of N-[5-(4-aminophenyl)-3-(2,3-dihydrothiophen-2-yl)pyrazin-2-yl]-2-methylbutanamide (CID 89009470) is N-[5-(4-aminophenyl)-3-(2,3-dihydrothiophen-2-yl)pyrazin-2-yl]-2-methylbutanamide.
What is the SMILES notation for N-[5-(4-aminophenyl)-3-(2,3-dihydrothiophen-2-yl)pyrazin-2-yl]-2-methylbutanamide?
The canonical SMILES for N-[5-(4-aminophenyl)-3-(2,3-dihydrothiophen-2-yl)pyrazin-2-yl]-2-methylbutanamide is CCC(C)C(=O)Nc1ncc(-c2ccc(N)cc2)nc1C1CC=CS1.
What is the InChIKey of N-[5-(4-aminophenyl)-3-(2,3-dihydrothiophen-2-yl)pyrazin-2-yl]-2-methylbutanamide?
The InChIKey is QIPMLAAIHRWHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-3-12(2)19(24)23-18-17(16-5-4-10-25-16)22-15(11-21-18)13-6-8-14(20)9-7-13/h4,6-12,16H,3,5,20H2,1-2H3,(H,21,23,24).
What are the key properties of N-[5-(4-aminophenyl)-3-(2,3-dihydrothiophen-2-yl)pyrazin-2-yl]-2-methylbutanamide?
N-[5-(4-aminophenyl)-3-(2,3-dihydrothiophen-2-yl)pyrazin-2-yl]-2-methylbutanamide has a molecular weight of 354.48 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-aminophenyl)-3-(2,3-dihydrothiophen-2-yl)pyrazin-2-yl]-2-methylbutanamide is sourced from PubChem (CID 89009470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).