4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

C19H25N5O4S — CID 3173490

IUPAC4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)c2snc(C(N)=O)c2N)cc1
InChIInChI=1S/C19H25N5O4S/c1-5-28-12-8-6-11(7-9-12)24(10-13(25)22-19(2,3)4)18(27)16-14(20)15(17(21)26)23-29-16/h6-9H,5,10,20H2,1-4H3,(H2,21,26)(H,22,25)
InChIKeyGBKCZQITDRKLAQ-UHFFFAOYSA-N
MW419.51 g/mol
LogP1.78
Rot. Bonds7

About 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3173490) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3173490
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)c2snc(C(N)=O)c2N)cc1
InChIInChI=1S/C19H25N5O4S/c1-5-28-12-8-6-11(7-9-12)24(10-13(25)22-19(2,3)4)18(27)16-14(20)15(17(21)26)23-29-16/h6-9H,5,10,20H2,1-4H3,(H2,21,26)(H,22,25)
InChIKeyGBKCZQITDRKLAQ-UHFFFAOYSA-N
XLogP1.78
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-ethoxyanilino)acetyl]amino]acetate
CID 3173461
4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40620243
4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188747
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3173492
4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40629305
4-amino-5-N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40582523
4-amino-5-N-[2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3783425
4-amino-5-N-[2-(cyclohexylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3172438
4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 40618592
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-[(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-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185755

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3173490) is 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is CCOc1ccc(N(CC(=O)NC(C)(C)C)C(=O)c2snc(C(N)=O)c2N)cc1.
What is the InChIKey of 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is GBKCZQITDRKLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-5-28-12-8-6-11(7-9-12)24(10-13(25)22-19(2,3)4)18(27)16-14(20)15(17(21)26)23-29-16/h6-9H,5,10,20H2,1-4H3,(H2,21,26)(H,22,25).
What are the key properties of 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 419.51 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3173490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).