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

C26H30FN5O5S — CID 3177414

IUPAC4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCCC(C)C)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C26H30FN5O5S/c1-14(2)11-12-30-25(34)22(15-5-7-16(27)8-6-15)32(17-9-10-18(36-3)19(13-17)37-4)26(35)23-20(28)21(24(29)33)31-38-23/h5-10,13-14,22H,11-12,28H2,1-4H3,(H2,29,33)(H,30,34)
InChIKeyLCMOBNODXMJZJB-UHFFFAOYSA-N
MW543.62 g/mol
LogP3.53
Rot. Bonds11

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

4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3177414) has the molecular formula C26H30FN5O5S and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3177414
Molecular FormulaC26H30FN5O5S
Molecular Weight543.62 g/mol
Exact Mass543.20
IUPAC Name4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCCC(C)C)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C26H30FN5O5S/c1-14(2)11-12-30-25(34)22(15-5-7-16(27)8-6-15)32(17-9-10-18(36-3)19(13-17)37-4)26(35)23-20(28)21(24(29)33)31-38-23/h5-10,13-14,22H,11-12,28H2,1-4H3,(H2,29,33)(H,30,34)
InChIKeyLCMOBNODXMJZJB-UHFFFAOYSA-N
XLogP3.53
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 4195690
4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586511
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-(3-fluorophenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179529
4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179596
4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[(1S)-1-(4-fluorophenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98089851
4-amino-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188868
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
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-(3-hydroxyphenyl)-5-N-[1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179576
4-amino-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188866
4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586740

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 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) is 4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCCC(C)C)c2ccc(F)cc2)cc1OC.
What is the InChIKey of 4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is LCMOBNODXMJZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O5S/c1-14(2)11-12-30-25(34)22(15-5-7-16(27)8-6-15)32(17-9-10-18(36-3)19(13-17)37-4)26(35)23-20(28)21(24(29)33)31-38-23/h5-10,13-14,22H,11-12,28H2,1-4H3,(H2,29,33)(H,30,34).
What are the key properties of 4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 543.62 g/mol, XLogP of 3.53, 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-(3,4-dimethoxyphenyl)-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3177414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).