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

C22H31N5O5S — CID 40629429

IUPAC4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-hydroxyethyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCOc1ccc([C@@H](C(=O)NCCC(C)C)N(CCO)C(=O)c2snc(C(N)=O)c2N)cc1
InChIInChI=1S/C22H31N5O5S/c1-4-32-15-7-5-14(6-8-15)18(21(30)25-10-9-13(2)3)27(11-12-28)22(31)19-16(23)17(20(24)29)26-33-19/h5-8,13,18,28H,4,9-12,23H2,1-3H3,(H2,24,29)(H,25,30)/t18-/m0/s1
InChIKeyAEAUIOLRUYRSSJ-SFHVURJKSA-N
MW477.59 g/mol
LogP1.56
Rot. Bonds12

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

4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-hydroxyethyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40629429) has the molecular formula C22H31N5O5S and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-hydroxyethyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-hydroxyethyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID40629429
Molecular FormulaC22H31N5O5S
Molecular Weight477.59 g/mol
Exact Mass477.20
IUPAC Name4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-hydroxyethyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCOc1ccc([C@@H](C(=O)NCCC(C)C)N(CCO)C(=O)c2snc(C(N)=O)c2N)cc1
InChIInChI=1S/C22H31N5O5S/c1-4-32-15-7-5-14(6-8-15)18(21(30)25-10-9-13(2)3)27(11-12-28)22(31)19-16(23)17(20(24)29)26-33-19/h5-8,13,18,28H,4,9-12,23H2,1-3H3,(H2,24,29)(H,25,30)/t18-/m0/s1
InChIKeyAEAUIOLRUYRSSJ-SFHVURJKSA-N
XLogP1.56
TPSA160.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40629344
4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40629440
4-amino-5-N-(2-ethoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40631680
4-amino-5-N-[1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173398
4-amino-5-N-benzyl-5-N-[(1S)-2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40629391
4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3185771
4-amino-5-N-benzyl-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179512
4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586511
4-amino-5-N-benzyl-5-N-[(1S)-1-(4-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586627
4-amino-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 4195690
4-amino-5-N-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179576
4-amino-5-N-(3,4-dimethylphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177605

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-hydroxyethyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-hydroxyethyl)-1,2-thiazole-3,5-dicarboxamide (CID 40629429) is 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-hydroxyethyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-hydroxyethyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-hydroxyethyl)-1,2-thiazole-3,5-dicarboxamide is CCOc1ccc([C@@H](C(=O)NCCC(C)C)N(CCO)C(=O)c2snc(C(N)=O)c2N)cc1.
What is the InChIKey of 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-hydroxyethyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is AEAUIOLRUYRSSJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-4-32-15-7-5-14(6-8-15)18(21(30)25-10-9-13(2)3)27(11-12-28)22(31)19-16(23)17(20(24)29)26-33-19/h5-8,13,18,28H,4,9-12,23H2,1-3H3,(H2,24,29)(H,25,30)/t18-/m0/s1.
What are the key properties of 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-hydroxyethyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-hydroxyethyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 477.59 g/mol, XLogP of 1.56, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(1S)-1-(4-ethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-hydroxyethyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40629429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).