4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide

C26H32N6O3S — CID 3189040

IUPAC4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1
InChIInChI=1S/C26H32N6O3S/c1-6-26(2,3)29-24(34)21(16-12-14-17(15-13-16)31(4)5)32(18-10-8-7-9-11-18)25(35)22-19(27)20(23(28)33)30-36-22/h7-15,21H,6,27H2,1-5H3,(H2,28,33)(H,29,34)
InChIKeyGHIZITQAMYFLPC-UHFFFAOYSA-N
MW508.65 g/mol
LogP3.58
Rot. Bonds9

About 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3189040) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
PubChem CID3189040
Molecular FormulaC26H32N6O3S
Molecular Weight508.65 g/mol
Exact Mass508.23
IUPAC Name4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1
InChIInChI=1S/C26H32N6O3S/c1-6-26(2,3)29-24(34)21(16-12-14-17(15-13-16)31(4)5)32(18-10-8-7-9-11-18)25(35)22-19(27)20(23(28)33)30-36-22/h7-15,21H,6,27H2,1-5H3,(H2,28,33)(H,29,34)
InChIKeyGHIZITQAMYFLPC-UHFFFAOYSA-N
XLogP3.58
TPSA134.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(2-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3189053
4-amino-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40616682
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)anilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate
CID 3185385
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 40587172
4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40616751
4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40616698
4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(furan-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3189049
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-[(1R)-2-(tert-butylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40601488
4-amino-5-N-[2-(benzylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185575
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-[4-(dimethylamino)phenyl]acetyl]amino]acetate
CID 3185399
4-amino-5-N-[(1S)-1-(1H-indol-3-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40616739

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (CID 3189040) is 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is CCC(C)(C)NC(=O)C(c1ccc(N(C)C)cc1)N(C(=O)c1snc(C(N)=O)c1N)c1ccccc1.
What is the InChIKey of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is GHIZITQAMYFLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S/c1-6-26(2,3)29-24(34)21(16-12-14-17(15-13-16)31(4)5)32(18-10-8-7-9-11-18)25(35)22-19(27)20(23(28)33)30-36-22/h7-15,21H,6,27H2,1-5H3,(H2,28,33)(H,29,34).
What are the key properties of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 508.65 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3189040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).