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

C25H28FN5O4S — CID 40586511

IUPAC4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1
InChIInChI=1S/C25H28FN5O4S/c1-14(2)11-12-29-24(33)21(15-7-9-18(35-3)10-8-15)31(17-6-4-5-16(26)13-17)25(34)22-19(27)20(23(28)32)30-36-22/h4-10,13-14,21H,11-12,27H2,1-3H3,(H2,28,32)(H,29,33)/t21-/m1/s1
InChIKeyIEBQXAUKZOILGB-OAQYLSRUSA-N
MW513.60 g/mol
LogP3.52
Rot. Bonds10

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

4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40586511) has the molecular formula C25H28FN5O4S and a molecular weight of 513.60 g/mol. Its IUPAC name is 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID40586511
Molecular FormulaC25H28FN5O4S
Molecular Weight513.60 g/mol
Exact Mass513.18
IUPAC Name4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1
InChIInChI=1S/C25H28FN5O4S/c1-14(2)11-12-29-24(33)21(15-7-9-18(35-3)10-8-15)31(17-6-4-5-16(26)13-17)25(34)22-19(27)20(23(28)32)30-36-22/h4-10,13-14,21H,11-12,27H2,1-3H3,(H2,28,32)(H,29,33)/t21-/m1/s1
InChIKeyIEBQXAUKZOILGB-OAQYLSRUSA-N
XLogP3.52
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 4195690
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-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-chlorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(3-hydroxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40586635
4-amino-5-N-(3-fluorophenyl)-5-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188834
4-amino-5-N-(3-fluorophenyl)-5-N-[(1S)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98096255
4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-2-[(4-methoxyphenyl)methylamino]-1-(5-methylfuran-2-yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 98096256
4-amino-5-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40586531
4-amino-5-N-(4-ethoxyphenyl)-5-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40629344
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 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) is 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)cc1.
What is the InChIKey of 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is IEBQXAUKZOILGB-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28FN5O4S/c1-14(2)11-12-29-24(33)21(15-7-9-18(35-3)10-8-15)31(17-6-4-5-16(26)13-17)25(34)22-19(27)20(23(28)32)30-36-22/h4-10,13-14,21H,11-12,27H2,1-3H3,(H2,28,32)(H,29,33)/t21-/m1/s1.
What are the key properties of 4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 513.60 g/mol, XLogP of 3.52, 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-(3-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40586511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).