N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide

C24H26N4O4S — CID 3204877

IUPACN'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide
SMILESCOc1ccc(CNC(=O)CN(Cc2cccs2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C24H26N4O4S/c1-32-19-9-7-18(8-10-19)15-26-23(30)17-28(16-20-5-4-14-33-20)24(31)12-11-22(29)27-21-6-2-3-13-25-21/h2-10,13-14H,11-12,15-17H2,1H3,(H,26,30)(H,25,27,29)
InChIKeyXNYOSZYEZSURFL-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.22
Rot. Bonds11

About N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide

N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide (PubChem CID 3204877) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide.

Molecular Properties

Compound NameN'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide
PubChem CID3204877
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC NameN'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide
SMILESCOc1ccc(CNC(=O)CN(Cc2cccs2)C(=O)CCC(=O)Nc2ccccn2)cc1
InChIInChI=1S/C24H26N4O4S/c1-32-19-9-7-18(8-10-19)15-26-23(30)17-28(16-20-5-4-14-33-20)24(31)12-11-22(29)27-21-6-2-3-13-25-21/h2-10,13-14H,11-12,15-17H2,1H3,(H,26,30)(H,25,27,29)
InChIKeyXNYOSZYEZSURFL-UHFFFAOYSA-N
XLogP3.22
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide?
The IUPAC name of N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide (CID 3204877) is N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide.
What is the SMILES notation for N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide?
The canonical SMILES for N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide is COc1ccc(CNC(=O)CN(Cc2cccs2)C(=O)CCC(=O)Nc2ccccn2)cc1.
What is the InChIKey of N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide?
The InChIKey is XNYOSZYEZSURFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-32-19-9-7-18(8-10-19)15-26-23(30)17-28(16-20-5-4-14-33-20)24(31)12-11-22(29)27-21-6-2-3-13-25-21/h2-10,13-14H,11-12,15-17H2,1H3,(H,26,30)(H,25,27,29).
What are the key properties of N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide?
N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide has a molecular weight of 466.56 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide is sourced from PubChem (CID 3204877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).