N'-[(4-methoxyphenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

C25H28N4O5S — CID 3205335

IUPACN'-[(4-methoxyphenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CNC(=O)CN(Cc2ccc(OC)cc2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C25H28N4O5S/c1-33-20-7-3-18(4-8-20)15-27-23(31)17-29(16-19-5-9-21(34-2)10-6-19)24(32)12-11-22(30)28-25-26-13-14-35-25/h3-10,13-14H,11-12,15-17H2,1-2H3,(H,27,31)(H,26,28,30)
InChIKeyMSKZBIBLFKQRGY-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.22
Rot. Bonds12

About N'-[(4-methoxyphenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-[(4-methoxyphenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205335) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is N'-[(4-methoxyphenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[(4-methoxyphenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205335
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC NameN'-[(4-methoxyphenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CNC(=O)CN(Cc2ccc(OC)cc2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C25H28N4O5S/c1-33-20-7-3-18(4-8-20)15-27-23(31)17-29(16-19-5-9-21(34-2)10-6-19)24(32)12-11-22(30)28-25-26-13-14-35-25/h3-10,13-14H,11-12,15-17H2,1-2H3,(H,27,31)(H,26,28,30)
InChIKeyMSKZBIBLFKQRGY-UHFFFAOYSA-N
XLogP3.22
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-methoxyphenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[(4-methoxyphenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205335) is N'-[(4-methoxyphenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[(4-methoxyphenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[(4-methoxyphenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is COc1ccc(CNC(=O)CN(Cc2ccc(OC)cc2)C(=O)CCC(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-[(4-methoxyphenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is MSKZBIBLFKQRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-33-20-7-3-18(4-8-20)15-27-23(31)17-29(16-19-5-9-21(34-2)10-6-19)24(32)12-11-22(30)28-25-26-13-14-35-25/h3-10,13-14H,11-12,15-17H2,1-2H3,(H,27,31)(H,26,28,30).
What are the key properties of N'-[(4-methoxyphenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[(4-methoxyphenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 496.59 g/mol, XLogP of 3.22, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methoxyphenyl)methyl]-N'-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).