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

C25H26FN5O5S — CID 3180282

IUPAC4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)ccc1O
InChIInChI=1S/C25H26FN5O5S/c1-36-18-11-13(9-10-17(18)32)21(24(34)29-15-6-2-3-7-15)31(16-8-4-5-14(26)12-16)25(35)22-19(27)20(23(28)33)30-37-22/h4-5,8-12,15,21,32H,2-3,6-7,27H2,1H3,(H2,28,33)(H,29,34)
InChIKeyUMJQGQCDSGORDD-UHFFFAOYSA-N
MW527.58 g/mol
LogP3.12
Rot. Bonds8

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

4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3180282) has the molecular formula C25H26FN5O5S and a molecular weight of 527.58 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3180282
Molecular FormulaC25H26FN5O5S
Molecular Weight527.58 g/mol
Exact Mass527.16
IUPAC Name4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)ccc1O
InChIInChI=1S/C25H26FN5O5S/c1-36-18-11-13(9-10-17(18)32)21(24(34)29-15-6-2-3-7-15)31(16-8-4-5-14(26)12-16)25(35)22-19(27)20(23(28)33)30-37-22/h4-5,8-12,15,21,32H,2-3,6-7,27H2,1H3,(H2,28,33)(H,29,34)
InChIKeyUMJQGQCDSGORDD-UHFFFAOYSA-N
XLogP3.12
TPSA160.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25447872
4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094674
4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185481
4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 3185469
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98090108
4-amino-5-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094895
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 93473320
4-amino-5-N-[2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 23960871
4-amino-5-N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 4999385
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 25308097
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2,3-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094794
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40664729

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3180282) is 4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide is COc1cc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(F)c2)ccc1O.
What is the InChIKey of 4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is UMJQGQCDSGORDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O5S/c1-36-18-11-13(9-10-17(18)32)21(24(34)29-15-6-2-3-7-15)31(16-8-4-5-14(26)12-16)25(35)22-19(27)20(23(28)33)30-37-22/h4-5,8-12,15,21,32H,2-3,6-7,27H2,1H3,(H2,28,33)(H,29,34).
What are the key properties of 4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 527.58 g/mol, XLogP of 3.12, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3180282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).