N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

C23H26N4O6S — CID 650305

IUPACN'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCNC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C23H26N4O6S/c1-32-13-10-24-22(31)21(16-4-6-17(28)7-5-16)27(15-18-3-2-12-33-18)20(30)9-8-19(29)26-23-25-11-14-34-23/h2-7,11-12,14,21,28H,8-10,13,15H2,1H3,(H,24,31)(H,25,26,29)
InChIKeyGRFAXDCQKPCNPI-UHFFFAOYSA-N
MW486.55 g/mol
LogP2.69
Rot. Bonds12

About N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 650305) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID650305
Molecular FormulaC23H26N4O6S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC NameN'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOCCNC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C23H26N4O6S/c1-32-13-10-24-22(31)21(16-4-6-17(28)7-5-16)27(15-18-3-2-12-33-18)20(30)9-8-19(29)26-23-25-11-14-34-23/h2-7,11-12,14,21,28H,8-10,13,15H2,1H3,(H,24,31)(H,25,26,29)
InChIKeyGRFAXDCQKPCNPI-UHFFFAOYSA-N
XLogP2.69
TPSA134.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 650305) is N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is COCCNC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1.
What is the InChIKey of N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is GRFAXDCQKPCNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-32-13-10-24-22(31)21(16-4-6-17(28)7-5-16)27(15-18-3-2-12-33-18)20(30)9-8-19(29)26-23-25-11-14-34-23/h2-7,11-12,14,21,28H,8-10,13,15H2,1H3,(H,24,31)(H,25,26,29).
What are the key properties of N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 486.55 g/mol, XLogP of 2.69, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 650305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).