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

C28H36N6O3S — CID 3185450

IUPAC4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCCC(C)C)c2ccc(N(C)C)cc2)c1C
InChIInChI=1S/C28H36N6O3S/c1-16(2)14-15-31-27(36)24(19-10-12-20(13-11-19)33(5)6)34(21-9-7-8-17(3)18(21)4)28(37)25-22(29)23(26(30)35)32-38-25/h7-13,16,24H,14-15,29H2,1-6H3,(H2,30,35)(H,31,36)
InChIKeyKHKQKWYSRMGKMD-UHFFFAOYSA-N
MW536.70 g/mol
LogP4.06
Rot. Bonds10

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

4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185450) has the molecular formula C28H36N6O3S and a molecular weight of 536.70 g/mol. Its IUPAC name is 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3185450
Molecular FormulaC28H36N6O3S
Molecular Weight536.70 g/mol
Exact Mass536.26
IUPAC Name4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCCC(C)C)c2ccc(N(C)C)cc2)c1C
InChIInChI=1S/C28H36N6O3S/c1-16(2)14-15-31-27(36)24(19-10-12-20(13-11-19)33(5)6)34(21-9-7-8-17(3)18(21)4)28(37)25-22(29)23(26(30)35)32-38-25/h7-13,16,24H,14-15,29H2,1-6H3,(H2,30,35)(H,31,36)
InChIKeyKHKQKWYSRMGKMD-UHFFFAOYSA-N
XLogP4.06
TPSA134.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3179520
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
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-[(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-(2,5-dimethylphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25311891
4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25311914
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
4-amino-5-N-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179533
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-(2,5-dimethylphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25308279
4-amino-5-N-(2-fluorophenyl)-5-N-[(1S)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586682
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 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) is 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCCC(C)C)c2ccc(N(C)C)cc2)c1C.
What is the InChIKey of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is KHKQKWYSRMGKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3S/c1-16(2)14-15-31-27(36)24(19-10-12-20(13-11-19)33(5)6)34(21-9-7-8-17(3)18(21)4)28(37)25-22(29)23(26(30)35)32-38-25/h7-13,16,24H,14-15,29H2,1-6H3,(H2,30,35)(H,31,36).
What are the key properties of 4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 536.70 g/mol, XLogP of 4.06, 10 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-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).