N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide

C26H24N4O3S — CID 3188485

IUPACN-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
SMILESCOc1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2cnccn2)cc1
InChIInChI=1S/C26H24N4O3S/c1-33-21-11-9-20(10-12-21)24(25(31)29-16-19-6-3-2-4-7-19)30(18-22-8-5-15-34-22)26(32)23-17-27-13-14-28-23/h2-15,17,24H,16,18H2,1H3,(H,29,31)
InChIKeyJQUCDRSMKIWELO-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.25
Rot. Bonds9

About N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide

N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide (PubChem CID 3188485) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
PubChem CID3188485
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC NameN-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide
SMILESCOc1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2cnccn2)cc1
InChIInChI=1S/C26H24N4O3S/c1-33-21-11-9-20(10-12-21)24(25(31)29-16-19-6-3-2-4-7-19)30(18-22-8-5-15-34-22)26(32)23-17-27-13-14-28-23/h2-15,17,24H,16,18H2,1H3,(H,29,31)
InChIKeyJQUCDRSMKIWELO-UHFFFAOYSA-N
XLogP4.25
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide?
The IUPAC name of N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide (CID 3188485) is N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide is COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2cnccn2)cc1.
What is the InChIKey of N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide?
The InChIKey is JQUCDRSMKIWELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-33-21-11-9-20(10-12-21)24(25(31)29-16-19-6-3-2-4-7-19)30(18-22-8-5-15-34-22)26(32)23-17-27-13-14-28-23/h2-15,17,24H,16,18H2,1H3,(H,29,31).
What are the key properties of N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide?
N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 3188485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).