4-amino-5-N-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C26H31N5O4S — CID 3179533

IUPAC4-amino-5-N-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCCC(C)C)c1ccc(C)cc1
InChIInChI=1S/C26H31N5O4S/c1-15(2)13-14-29-25(33)22(17-11-9-16(3)10-12-17)31(18-7-5-6-8-19(18)35-4)26(34)23-20(27)21(24(28)32)30-36-23/h5-12,15,22H,13-14,27H2,1-4H3,(H2,28,32)(H,29,33)
InChIKeyARYRNNVLMXHQFG-UHFFFAOYSA-N
MW509.63 g/mol
LogP3.69
Rot. Bonds10

About 4-amino-5-N-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3179533) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 4-amino-5-N-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3179533
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC Name4-amino-5-N-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCCC(C)C)c1ccc(C)cc1
InChIInChI=1S/C26H31N5O4S/c1-15(2)13-14-29-25(33)22(17-11-9-16(3)10-12-17)31(18-7-5-6-8-19(18)35-4)26(34)23-20(27)21(24(28)32)30-36-23/h5-12,15,22H,13-14,27H2,1-4H3,(H2,28,32)(H,29,33)
InChIKeyARYRNNVLMXHQFG-UHFFFAOYSA-N
XLogP3.69
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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-fluorophenyl)-5-N-[(1S)-2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 25311914
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-(2-methoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586554
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-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185408
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2-methoxyanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 3177441
4-amino-5-N-[1-[4-(dimethylamino)phenyl]-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3189065
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-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177708
4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177414

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3179533) is 4-amino-5-N-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCCC(C)C)c1ccc(C)cc1.
What is the InChIKey of 4-amino-5-N-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is ARYRNNVLMXHQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-15(2)13-14-29-25(33)22(17-11-9-16(3)10-12-17)31(18-7-5-6-8-19(18)35-4)26(34)23-20(27)21(24(28)32)30-36-23/h5-12,15,22H,13-14,27H2,1-4H3,(H2,28,32)(H,29,33).
What are the key properties of 4-amino-5-N-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 509.63 g/mol, XLogP of 3.69, 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-(2-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3179533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).