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

C27H23N5O6S — CID 98090144

IUPAC4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N
InChIInChI=1S/C27H23N5O6S/c28-21-22(25(29)34)31-39-24(21)27(36)32(17-8-11-19-20(12-17)38-14-37-19)23(16-6-9-18(33)10-7-16)26(35)30-13-15-4-2-1-3-5-15/h1-12,23,33H,13-14,28H2,(H2,29,34)(H,30,35)/t23-/m0/s1
InChIKeyXIRNTKQXIRGEMT-QHCPKHFHSA-N
MW545.58 g/mol
LogP2.96
Rot. Bonds8

About 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

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 (PubChem CID 98090144) has the molecular formula C27H23N5O6S and a molecular weight of 545.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID98090144
Molecular FormulaC27H23N5O6S
Molecular Weight545.58 g/mol
Exact Mass545.14
IUPAC Name4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[(1S)-2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESNC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N
InChIInChI=1S/C27H23N5O6S/c28-21-22(25(29)34)31-39-24(21)27(36)32(17-8-11-19-20(12-17)38-14-37-19)23(16-6-9-18(33)10-7-16)26(35)30-13-15-4-2-1-3-5-15/h1-12,23,33H,13-14,28H2,(H2,29,34)(H,30,35)/t23-/m0/s1
InChIKeyXIRNTKQXIRGEMT-QHCPKHFHSA-N
XLogP2.96
TPSA170.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.58
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

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-[(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-[(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-(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-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177687
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-(1,3-benzodioxol-5-yl)-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3189068
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(2-methoxyethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188946
4-amino-5-N-[(1R)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98089985
4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185568
4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177708

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1nsc(C(=O)N(c2ccc3c(c2)OCO3)[C@H](C(=O)NCc2ccccc2)c2ccc(O)cc2)c1N.
What is the InChIKey of 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?
The InChIKey is XIRNTKQXIRGEMT-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23N5O6S/c28-21-22(25(29)34)31-39-24(21)27(36)32(17-8-11-19-20(12-17)38-14-37-19)23(16-6-9-18(33)10-7-16)26(35)30-13-15-4-2-1-3-5-15/h1-12,23,33H,13-14,28H2,(H2,29,34)(H,30,35)/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 545.58 g/mol, XLogP of 2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98090144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).