4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C24H27N5O5S — CID 3179576

IUPAC4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)CCNC(=O)C(c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(O)c1
InChIInChI=1S/C24H27N5O5S/c1-13(2)10-11-27-23(33)20(14-6-8-16(30)9-7-14)29(15-4-3-5-17(31)12-15)24(34)21-18(25)19(22(26)32)28-35-21/h3-9,12-13,20,30-31H,10-11,25H2,1-2H3,(H2,26,32)(H,27,33)
InChIKeyHMHCZBMYFSNWOB-UHFFFAOYSA-N
MW497.58 g/mol
LogP2.79
Rot. Bonds9

About 4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3179576) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is 4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3179576
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Name4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)CCNC(=O)C(c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(O)c1
InChIInChI=1S/C24H27N5O5S/c1-13(2)10-11-27-23(33)20(14-6-8-16(30)9-7-14)29(15-4-3-5-17(31)12-15)24(34)21-18(25)19(22(26)32)28-35-21/h3-9,12-13,20,30-31H,10-11,25H2,1-2H3,(H2,26,32)(H,27,33)
InChIKeyHMHCZBMYFSNWOB-UHFFFAOYSA-N
XLogP2.79
TPSA171.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3179576) is 4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is CC(C)CCNC(=O)C(c1ccc(O)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(O)c1.
What is the InChIKey of 4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is HMHCZBMYFSNWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-13(2)10-11-27-23(33)20(14-6-8-16(30)9-7-14)29(15-4-3-5-17(31)12-15)24(34)21-18(25)19(22(26)32)28-35-21/h3-9,12-13,20,30-31H,10-11,25H2,1-2H3,(H2,26,32)(H,27,33).
What are the key properties of 4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 497.58 g/mol, XLogP of 2.79, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3179576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).