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

C22H24N4O5S — CID 651341

IUPACN'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CN(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H24N4O5S/c1-30-17-6-4-16(5-7-17)14-26(15-20(28)24-13-18-3-2-11-31-18)21(29)9-8-19(27)25-22-23-10-12-32-22/h2-7,10-12H,8-9,13-15H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyKAIDGKQCJAUSQT-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.81
Rot. Bonds11

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

N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 651341) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID651341
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC NameN'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CN(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H24N4O5S/c1-30-17-6-4-16(5-7-17)14-26(15-20(28)24-13-18-3-2-11-31-18)21(29)9-8-19(27)25-22-23-10-12-32-22/h2-7,10-12H,8-9,13-15H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyKAIDGKQCJAUSQT-UHFFFAOYSA-N
XLogP2.81
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 651341) is N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide is COc1ccc(CN(CC(=O)NCc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is KAIDGKQCJAUSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-30-17-6-4-16(5-7-17)14-26(15-20(28)24-13-18-3-2-11-31-18)21(29)9-8-19(27)25-22-23-10-12-32-22/h2-7,10-12H,8-9,13-15H2,1H3,(H,24,28)(H,23,25,27).
What are the key properties of N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 456.52 g/mol, XLogP of 2.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(furan-2-ylmethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 651341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).