5-(1,4-diazepan-1-yl)-N-(1-prop-2-ynylcyclobutyl)pyrazine-2-carboxamide

C17H23N5O — CID 167745554

IUPAC5-(1,4-diazepan-1-yl)-N-(1-prop-2-ynylcyclobutyl)pyrazine-2-carboxamide
SMILESC#CCC1(NC(=O)c2cnc(N3CCCNCC3)cn2)CCC1
InChIInChI=1S/C17H23N5O/c1-2-5-17(6-3-7-17)21-16(23)14-12-20-15(13-19-14)22-10-4-8-18-9-11-22/h1,12-13,18H,3-11H2,(H,21,23)
InChIKeyTZVSOOSGKMMOLJ-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.95
Rot. Bonds4

About 5-(1,4-diazepan-1-yl)-N-(1-prop-2-ynylcyclobutyl)pyrazine-2-carboxamide

5-(1,4-diazepan-1-yl)-N-(1-prop-2-ynylcyclobutyl)pyrazine-2-carboxamide (PubChem CID 167745554) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-N-(1-prop-2-ynylcyclobutyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)-N-(1-prop-2-ynylcyclobutyl)pyrazine-2-carboxamide
PubChem CID167745554
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name5-(1,4-diazepan-1-yl)-N-(1-prop-2-ynylcyclobutyl)pyrazine-2-carboxamide
SMILESC#CCC1(NC(=O)c2cnc(N3CCCNCC3)cn2)CCC1
InChIInChI=1S/C17H23N5O/c1-2-5-17(6-3-7-17)21-16(23)14-12-20-15(13-19-14)22-10-4-8-18-9-11-22/h1,12-13,18H,3-11H2,(H,21,23)
InChIKeyTZVSOOSGKMMOLJ-UHFFFAOYSA-N
XLogP0.95
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-yl)-N-(1-prop-2-ynylcyclobutyl)pyrazine-2-carboxamide?
The IUPAC name of 5-(1,4-diazepan-1-yl)-N-(1-prop-2-ynylcyclobutyl)pyrazine-2-carboxamide (CID 167745554) is 5-(1,4-diazepan-1-yl)-N-(1-prop-2-ynylcyclobutyl)pyrazine-2-carboxamide.
What is the SMILES notation for 5-(1,4-diazepan-1-yl)-N-(1-prop-2-ynylcyclobutyl)pyrazine-2-carboxamide?
The canonical SMILES for 5-(1,4-diazepan-1-yl)-N-(1-prop-2-ynylcyclobutyl)pyrazine-2-carboxamide is C#CCC1(NC(=O)c2cnc(N3CCCNCC3)cn2)CCC1.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-N-(1-prop-2-ynylcyclobutyl)pyrazine-2-carboxamide?
The InChIKey is TZVSOOSGKMMOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-2-5-17(6-3-7-17)21-16(23)14-12-20-15(13-19-14)22-10-4-8-18-9-11-22/h1,12-13,18H,3-11H2,(H,21,23).
What are the key properties of 5-(1,4-diazepan-1-yl)-N-(1-prop-2-ynylcyclobutyl)pyrazine-2-carboxamide?
5-(1,4-diazepan-1-yl)-N-(1-prop-2-ynylcyclobutyl)pyrazine-2-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-yl)-N-(1-prop-2-ynylcyclobutyl)pyrazine-2-carboxamide is sourced from PubChem (CID 167745554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).