N-[4-[(6-aminopyrazine-2-carbonyl)amino]butyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

C17H18N6O3S — CID 122190971

IUPACN-[4-[(6-aminopyrazine-2-carbonyl)amino]butyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESNc1cncc(C(=O)NCCCCNC(=O)c2cc(-c3cccs3)on2)n1
InChIInChI=1S/C17H18N6O3S/c18-15-10-19-9-12(22-15)17(25)21-6-2-1-5-20-16(24)11-8-13(26-23-11)14-4-3-7-27-14/h3-4,7-10H,1-2,5-6H2,(H2,18,22)(H,20,24)(H,21,25)
InChIKeyHQZDZIPMDGFTEM-UHFFFAOYSA-N
MW386.44 g/mol
LogP1.72
Rot. Bonds8

About N-[4-[(6-aminopyrazine-2-carbonyl)amino]butyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide

N-[4-[(6-aminopyrazine-2-carbonyl)amino]butyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (PubChem CID 122190971) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is N-[4-[(6-aminopyrazine-2-carbonyl)amino]butyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(6-aminopyrazine-2-carbonyl)amino]butyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
PubChem CID122190971
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC NameN-[4-[(6-aminopyrazine-2-carbonyl)amino]butyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
SMILESNc1cncc(C(=O)NCCCCNC(=O)c2cc(-c3cccs3)on2)n1
InChIInChI=1S/C17H18N6O3S/c18-15-10-19-9-12(22-15)17(25)21-6-2-1-5-20-16(24)11-8-13(26-23-11)14-4-3-7-27-14/h3-4,7-10H,1-2,5-6H2,(H2,18,22)(H,20,24)(H,21,25)
InChIKeyHQZDZIPMDGFTEM-UHFFFAOYSA-N
XLogP1.72
TPSA136.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-aminopyrazine-2-carbonyl)amino]butyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[4-[(6-aminopyrazine-2-carbonyl)amino]butyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide (CID 122190971) is N-[4-[(6-aminopyrazine-2-carbonyl)amino]butyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[4-[(6-aminopyrazine-2-carbonyl)amino]butyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[4-[(6-aminopyrazine-2-carbonyl)amino]butyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is Nc1cncc(C(=O)NCCCCNC(=O)c2cc(-c3cccs3)on2)n1.
What is the InChIKey of N-[4-[(6-aminopyrazine-2-carbonyl)amino]butyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
The InChIKey is HQZDZIPMDGFTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S/c18-15-10-19-9-12(22-15)17(25)21-6-2-1-5-20-16(24)11-8-13(26-23-11)14-4-3-7-27-14/h3-4,7-10H,1-2,5-6H2,(H2,18,22)(H,20,24)(H,21,25).
What are the key properties of N-[4-[(6-aminopyrazine-2-carbonyl)amino]butyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide?
N-[4-[(6-aminopyrazine-2-carbonyl)amino]butyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide has a molecular weight of 386.44 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-aminopyrazine-2-carbonyl)amino]butyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 122190971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).