N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]pyrazine-2-carboxamide

C20H20N4O4 — CID 155438022

IUPACN-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]pyrazine-2-carboxamide
SMILESCOc1cc2nc(C3CCC(C=O)CC3)oc2cc1NC(=O)c1cnccn1
InChIInChI=1S/C20H20N4O4/c1-27-17-8-15-18(9-14(17)23-19(26)16-10-21-6-7-22-16)28-20(24-15)13-4-2-12(11-25)3-5-13/h6-13H,2-5H2,1H3,(H,23,26)
InChIKeyVBZKCICNIAKEHA-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.35
Rot. Bonds5

About N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]pyrazine-2-carboxamide

N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]pyrazine-2-carboxamide (PubChem CID 155438022) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]pyrazine-2-carboxamide
PubChem CID155438022
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]pyrazine-2-carboxamide
SMILESCOc1cc2nc(C3CCC(C=O)CC3)oc2cc1NC(=O)c1cnccn1
InChIInChI=1S/C20H20N4O4/c1-27-17-8-15-18(9-14(17)23-19(26)16-10-21-6-7-22-16)28-20(24-15)13-4-2-12(11-25)3-5-13/h6-13H,2-5H2,1H3,(H,23,26)
InChIKeyVBZKCICNIAKEHA-UHFFFAOYSA-N
XLogP3.35
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]pyrazine-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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]pyrazine-2-carboxamide (CID 155438022) is N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]pyrazine-2-carboxamide is COc1cc2nc(C3CCC(C=O)CC3)oc2cc1NC(=O)c1cnccn1.
What is the InChIKey of N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]pyrazine-2-carboxamide?
The InChIKey is VBZKCICNIAKEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-27-17-8-15-18(9-14(17)23-19(26)16-10-21-6-7-22-16)28-20(24-15)13-4-2-12(11-25)3-5-13/h6-13H,2-5H2,1H3,(H,23,26).
What are the key properties of N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]pyrazine-2-carboxamide?
N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]pyrazine-2-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-formylcyclohexyl)-5-methoxy-1,3-benzoxazol-6-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 155438022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).