3-amino-5-(azepan-1-yl)-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide

C20H23N7OS — CID 146029522

IUPAC3-amino-5-(azepan-1-yl)-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2cc3ccccc3s2)c(N2CCCCCC2)nc1N
InChIInChI=1S/C20H23N7OS/c21-17-16(19(28)26-20(22)23)24-15(14-11-12-7-3-4-8-13(12)29-14)18(25-17)27-9-5-1-2-6-10-27/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,21,25)(H4,22,23,26,28)
InChIKeyGHHTUCCEJGIEAY-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.73
Rot. Bonds3

About 3-amino-5-(azepan-1-yl)-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide

3-amino-5-(azepan-1-yl)-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide (PubChem CID 146029522) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is 3-amino-5-(azepan-1-yl)-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(azepan-1-yl)-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide
PubChem CID146029522
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name3-amino-5-(azepan-1-yl)-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide
SMILESNC(N)=NC(=O)c1nc(-c2cc3ccccc3s2)c(N2CCCCCC2)nc1N
InChIInChI=1S/C20H23N7OS/c21-17-16(19(28)26-20(22)23)24-15(14-11-12-7-3-4-8-13(12)29-14)18(25-17)27-9-5-1-2-6-10-27/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,21,25)(H4,22,23,26,28)
InChIKeyGHHTUCCEJGIEAY-UHFFFAOYSA-N
XLogP2.73
TPSA136.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-amino-5-(azepan-1-yl)-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-5-(azepan-1-yl)-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide (CID 146029522) is 3-amino-5-(azepan-1-yl)-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-5-(azepan-1-yl)-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-5-(azepan-1-yl)-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide is NC(N)=NC(=O)c1nc(-c2cc3ccccc3s2)c(N2CCCCCC2)nc1N.
What is the InChIKey of 3-amino-5-(azepan-1-yl)-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide?
The InChIKey is GHHTUCCEJGIEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7OS/c21-17-16(19(28)26-20(22)23)24-15(14-11-12-7-3-4-8-13(12)29-14)18(25-17)27-9-5-1-2-6-10-27/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,21,25)(H4,22,23,26,28).
What are the key properties of 3-amino-5-(azepan-1-yl)-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide?
3-amino-5-(azepan-1-yl)-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(azepan-1-yl)-6-(1-benzothiophen-2-yl)-N-(diaminomethylidene)pyrazine-2-carboxamide is sourced from PubChem (CID 146029522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).