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

C25H30N4O5S — CID 3205639

IUPACN'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)CCNC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C25H30N4O5S/c1-17(2)11-12-26-24(33)23(18-5-7-19(30)8-6-18)29(16-20-4-3-14-34-20)22(32)10-9-21(31)28-25-27-13-15-35-25/h3-8,13-15,17,23,30H,9-12,16H2,1-2H3,(H,26,33)(H,27,28,31)
InChIKeyBUBCAYLZOAGQAR-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.09
Rot. Bonds12

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

N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205639) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205639
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC NameN'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCC(C)CCNC(=O)C(c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1
InChIInChI=1S/C25H30N4O5S/c1-17(2)11-12-26-24(33)23(18-5-7-19(30)8-6-18)29(16-20-4-3-14-34-20)22(32)10-9-21(31)28-25-27-13-15-35-25/h3-8,13-15,17,23,30H,9-12,16H2,1-2H3,(H,26,33)(H,27,28,31)
InChIKeyBUBCAYLZOAGQAR-UHFFFAOYSA-N
XLogP4.09
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205639) is N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is CC(C)CCNC(=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-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is BUBCAYLZOAGQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-17(2)11-12-26-24(33)23(18-5-7-19(30)8-6-18)29(16-20-4-3-14-34-20)22(32)10-9-21(31)28-25-27-13-15-35-25/h3-8,13-15,17,23,30H,9-12,16H2,1-2H3,(H,26,33)(H,27,28,31).
What are the key properties of N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 498.61 g/mol, XLogP of 4.09, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(furan-2-ylmethyl)-N'-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).