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

C28H35N5O5S — CID 3185408

IUPAC4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(C(C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1OC
InChIInChI=1S/C28H35N5O5S/c1-15(2)11-12-31-27(35)24(18-9-10-20(37-5)21(14-18)38-6)33(19-13-16(3)7-8-17(19)4)28(36)25-22(29)23(26(30)34)32-39-25/h7-10,13-15,24H,11-12,29H2,1-6H3,(H2,30,34)(H,31,35)
InChIKeyPXMSGALKNJPLQD-UHFFFAOYSA-N
MW553.69 g/mol
LogP4.01
Rot. Bonds11

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

4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185408) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3185408
Molecular FormulaC28H35N5O5S
Molecular Weight553.69 g/mol
Exact Mass553.24
IUPAC Name4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(C(C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1OC
InChIInChI=1S/C28H35N5O5S/c1-15(2)11-12-31-27(35)24(18-9-10-20(37-5)21(14-18)38-6)33(19-13-16(3)7-8-17(19)4)28(36)25-22(29)23(26(30)34)32-39-25/h7-10,13-15,24H,11-12,29H2,1-6H3,(H2,30,34)(H,31,35)
InChIKeyPXMSGALKNJPLQD-UHFFFAOYSA-N
XLogP4.01
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.69
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-(2,5-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-methoxyphenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179533
4-amino-5-N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094869
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-[1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173398
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
4-amino-5-N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185592
4-amino-5-N-cyclopentyl-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179605
4-amino-5-N-[2-(benzylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185339
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
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-2,5-dimethylanilino)-2-(4-hydroxyphenyl)acetyl]amino]acetate
CID 3177628

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 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) is 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc(C(C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cc(C)ccc2C)cc1OC.
What is the InChIKey of 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is PXMSGALKNJPLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-15(2)11-12-31-27(35)24(18-9-10-20(37-5)21(14-18)38-6)33(19-13-16(3)7-8-17(19)4)28(36)25-22(29)23(26(30)34)32-39-25/h7-10,13-15,24H,11-12,29H2,1-6H3,(H2,30,34)(H,31,35).
What are the key properties of 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 553.69 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[1-(3,4-dimethoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(2,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).