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

C30H31N5O6S — CID 3177721

IUPAC4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C30H31N5O6S/c1-40-22-13-8-18(16-23(22)41-2)14-15-35(30(39)27-24(31)25(28(32)37)34-42-27)26(20-9-11-21(36)12-10-20)29(38)33-17-19-6-4-3-5-7-19/h3-13,16,26,36H,14-15,17,31H2,1-2H3,(H2,32,37)(H,33,38)
InChIKeyAQYYVNULJWFWJO-UHFFFAOYSA-N
MW589.67 g/mol
LogP3.29
Rot. Bonds12

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

4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3177721) has the molecular formula C30H31N5O6S and a molecular weight of 589.67 g/mol. Its IUPAC name is 4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3177721
Molecular FormulaC30H31N5O6S
Molecular Weight589.67 g/mol
Exact Mass589.20
IUPAC Name4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C30H31N5O6S/c1-40-22-13-8-18(16-23(22)41-2)14-15-35(30(39)27-24(31)25(28(32)37)34-42-27)26(20-9-11-21(36)12-10-20)29(38)33-17-19-6-4-3-5-7-19/h3-13,16,26,36H,14-15,17,31H2,1-2H3,(H2,32,37)(H,33,38)
InChIKeyAQYYVNULJWFWJO-UHFFFAOYSA-N
XLogP3.29
TPSA170.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 93473283
4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177708
4-amino-5-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177370
4-amino-5-N-[2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185348
4-amino-5-N-[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-chlorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094575
4-amino-5-N-[2-(benzylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177362
4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 40652008
4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177700
4-amino-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177483
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308581
4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25308610
4-amino-5-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25458169

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3177721) is 4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide is COc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1OC.
What is the InChIKey of 4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is AQYYVNULJWFWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O6S/c1-40-22-13-8-18(16-23(22)41-2)14-15-35(30(39)27-24(31)25(28(32)37)34-42-27)26(20-9-11-21(36)12-10-20)29(38)33-17-19-6-4-3-5-7-19/h3-13,16,26,36H,14-15,17,31H2,1-2H3,(H2,32,37)(H,33,38).
What are the key properties of 4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 589.67 g/mol, XLogP of 3.29, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3177721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).