N-[(5-carbamimidoylthiophen-2-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide

C21H24N6O2S — CID 10113121

IUPACN-[(5-carbamimidoylthiophen-2-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(C)cnc(NCCc3ccccc3)c2=O)s1
InChIInChI=1S/C21H24N6O2S/c1-14-11-26-20(24-10-9-15-5-3-2-4-6-15)21(29)27(14)13-18(28)25-12-16-7-8-17(30-16)19(22)23/h2-8,11H,9-10,12-13H2,1H3,(H3,22,23)(H,24,26)(H,25,28)
InChIKeyRBXLABNLPAAXCE-UHFFFAOYSA-N
MW424.53 g/mol
LogP1.87
Rot. Bonds9

About N-[(5-carbamimidoylthiophen-2-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide

N-[(5-carbamimidoylthiophen-2-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide (PubChem CID 10113121) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[(5-carbamimidoylthiophen-2-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(5-carbamimidoylthiophen-2-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
PubChem CID10113121
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC NameN-[(5-carbamimidoylthiophen-2-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(C)cnc(NCCc3ccccc3)c2=O)s1
InChIInChI=1S/C21H24N6O2S/c1-14-11-26-20(24-10-9-15-5-3-2-4-6-15)21(29)27(14)13-18(28)25-12-16-7-8-17(30-16)19(22)23/h2-8,11H,9-10,12-13H2,1H3,(H3,22,23)(H,24,26)(H,25,28)
InChIKeyRBXLABNLPAAXCE-UHFFFAOYSA-N
XLogP1.87
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-carbamimidoylthiophen-2-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The IUPAC name of N-[(5-carbamimidoylthiophen-2-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide (CID 10113121) is N-[(5-carbamimidoylthiophen-2-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(5-carbamimidoylthiophen-2-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The canonical SMILES for N-[(5-carbamimidoylthiophen-2-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(C)cnc(NCCc3ccccc3)c2=O)s1.
What is the InChIKey of N-[(5-carbamimidoylthiophen-2-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide?
The InChIKey is RBXLABNLPAAXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-14-11-26-20(24-10-9-15-5-3-2-4-6-15)21(29)27(14)13-18(28)25-12-16-7-8-17(30-16)19(22)23/h2-8,11H,9-10,12-13H2,1H3,(H3,22,23)(H,24,26)(H,25,28).
What are the key properties of N-[(5-carbamimidoylthiophen-2-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide?
N-[(5-carbamimidoylthiophen-2-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide has a molecular weight of 424.53 g/mol, XLogP of 1.87, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-carbamimidoylthiophen-2-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide is sourced from PubChem (CID 10113121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).