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

C28H27N5O6S — CID 93473283

IUPAC4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C28H27N5O6S/c1-38-20-13-10-18(14-21(20)39-2)33(28(37)25-22(29)23(26(30)35)32-40-25)24(17-8-11-19(34)12-9-17)27(36)31-15-16-6-4-3-5-7-16/h3-14,24,34H,15,29H2,1-2H3,(H2,30,35)(H,31,36)/t24-/m1/s1
InChIKeyANVTYOGSLVKZKR-XMMPIXPASA-N
MW561.62 g/mol
LogP3.25
Rot. Bonds10

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

4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 93473283) has the molecular formula C28H27N5O6S and a molecular weight of 561.62 g/mol. Its IUPAC name is 4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID93473283
Molecular FormulaC28H27N5O6S
Molecular Weight561.62 g/mol
Exact Mass561.17
IUPAC Name4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C28H27N5O6S/c1-38-20-13-10-18(14-21(20)39-2)33(28(37)25-22(29)23(26(30)35)32-40-25)24(17-8-11-19(34)12-9-17)27(36)31-15-16-6-4-3-5-7-16/h3-14,24,34H,15,29H2,1-2H3,(H2,30,35)(H,31,36)/t24-/m1/s1
InChIKeyANVTYOGSLVKZKR-XMMPIXPASA-N
XLogP3.25
TPSA170.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.62
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177708
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-[(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-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177721
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-(1,3-benzodioxol-5-yl)-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98090143
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98090144
4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185575
4-amino-5-N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185331
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 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) is 4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)cc1OC.
What is the InChIKey of 4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is ANVTYOGSLVKZKR-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27N5O6S/c1-38-20-13-10-18(14-21(20)39-2)33(28(37)25-22(29)23(26(30)35)32-40-25)24(17-8-11-19(34)12-9-17)27(36)31-15-16-6-4-3-5-7-16/h3-14,24,34H,15,29H2,1-2H3,(H2,30,35)(H,31,36)/t24-/m1/s1.
What are the key properties of 4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 561.62 g/mol, XLogP of 3.25, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 93473283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).