N-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide

C18H22N4O4S — CID 109284908

IUPACN-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide
SMILESCOc1ccc(CCNc2cnc(C(=O)NC3CCS(=O)(=O)C3)cn2)cc1
InChIInChI=1S/C18H22N4O4S/c1-26-15-4-2-13(3-5-15)6-8-19-17-11-20-16(10-21-17)18(23)22-14-7-9-27(24,25)12-14/h2-5,10-11,14H,6-9,12H2,1H3,(H,19,21)(H,22,23)
InChIKeyAJPDFRUKMFQOHX-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.06
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide

N-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide (PubChem CID 109284908) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide
PubChem CID109284908
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide
SMILESCOc1ccc(CCNc2cnc(C(=O)NC3CCS(=O)(=O)C3)cn2)cc1
InChIInChI=1S/C18H22N4O4S/c1-26-15-4-2-13(3-5-15)6-8-19-17-11-20-16(10-21-17)18(23)22-14-7-9-27(24,25)12-14/h2-5,10-11,14H,6-9,12H2,1H3,(H,19,21)(H,22,23)
InChIKeyAJPDFRUKMFQOHX-UHFFFAOYSA-N
XLogP1.06
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide (CID 109284908) is N-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide is COc1ccc(CCNc2cnc(C(=O)NC3CCS(=O)(=O)C3)cn2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide?
The InChIKey is AJPDFRUKMFQOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-26-15-4-2-13(3-5-15)6-8-19-17-11-20-16(10-21-17)18(23)22-14-7-9-27(24,25)12-14/h2-5,10-11,14H,6-9,12H2,1H3,(H,19,21)(H,22,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide?
N-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-[2-(4-methoxyphenyl)ethylamino]pyrazine-2-carboxamide is sourced from PubChem (CID 109284908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).