4-amino-5-N-[1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

C21H29N5O3S — CID 3684416

IUPAC4-amino-5-N-[1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCC(C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1C
InChIInChI=1S/C21H29N5O3S/c1-7-13(19(28)24-21(4,5)6)26(14-10-8-9-11(2)12(14)3)20(29)17-15(22)16(18(23)27)25-30-17/h8-10,13H,7,22H2,1-6H3,(H2,23,27)(H,24,28)
InChIKeyOPZBDBBDTDKCMX-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.78
Rot. Bonds6

About 4-amino-5-N-[1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3684416) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-amino-5-N-[1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3684416
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name4-amino-5-N-[1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCC(C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1C
InChIInChI=1S/C21H29N5O3S/c1-7-13(19(28)24-21(4,5)6)26(14-10-8-9-11(2)12(14)3)20(29)17-15(22)16(18(23)27)25-30-17/h8-10,13H,7,22H2,1-6H3,(H2,23,27)(H,24,28)
InChIKeyOPZBDBBDTDKCMX-UHFFFAOYSA-N
XLogP2.78
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-N-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40632083
4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25310315
4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40631799
4-amino-5-N-(2,3-dimethylphenyl)-5-N-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 25311784
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2,3-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 3177626
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-[(2R)-1-(benzylamino)-1-oxobutan-2-yl]-3-N-cyclohexyl-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 1156822
4-amino-5-N-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3178852
4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185450
4-amino-5-N-[(1S)-2-(benzylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98089975
4-amino-5-N-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3178817
4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40620243

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3684416) is 4-amino-5-N-[1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is CCC(C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C)c1C.
What is the InChIKey of 4-amino-5-N-[1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is OPZBDBBDTDKCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-7-13(19(28)24-21(4,5)6)26(14-10-8-9-11(2)12(14)3)20(29)17-15(22)16(18(23)27)25-30-17/h8-10,13H,7,22H2,1-6H3,(H2,23,27)(H,24,28).
What are the key properties of 4-amino-5-N-[1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 431.56 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3684416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).