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

C26H29N5O5S — CID 25447872

IUPAC4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1cc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)ccc1O
InChIInChI=1S/C26H29N5O5S/c1-14-6-5-9-17(12-14)31(26(35)23-20(27)21(24(28)33)30-37-23)22(25(34)29-16-7-3-4-8-16)15-10-11-18(32)19(13-15)36-2/h5-6,9-13,16,22,32H,3-4,7-8,27H2,1-2H3,(H2,28,33)(H,29,34)/t22-/m0/s1
InChIKeyPHVXKOFBOALRHY-QFIPXVFZSA-N
MW523.62 g/mol
LogP3.29
Rot. Bonds8

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

4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25447872) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID25447872
Molecular FormulaC26H29N5O5S
Molecular Weight523.62 g/mol
Exact Mass523.19
IUPAC Name4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1cc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)ccc1O
InChIInChI=1S/C26H29N5O5S/c1-14-6-5-9-17(12-14)31(26(35)23-20(27)21(24(28)33)30-37-23)22(25(34)29-16-7-3-4-8-16)15-10-11-18(32)19(13-15)36-2/h5-6,9-13,16,22,32H,3-4,7-8,27H2,1-2H3,(H2,28,33)(H,29,34)/t22-/m0/s1
InChIKeyPHVXKOFBOALRHY-QFIPXVFZSA-N
XLogP3.29
TPSA160.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide with MolForge

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Related Compounds

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
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-[(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-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25447159
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-[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-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40614227
4-amino-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3179923
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-[(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-[(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-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 4999385

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 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) is 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1cc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2)ccc1O.
What is the InChIKey of 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is PHVXKOFBOALRHY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-14-6-5-9-17(12-14)31(26(35)23-20(27)21(24(28)33)30-37-23)22(25(34)29-16-7-3-4-8-16)15-10-11-18(32)19(13-15)36-2/h5-6,9-13,16,22,32H,3-4,7-8,27H2,1-2H3,(H2,28,33)(H,29,34)/t22-/m0/s1.
What are the key properties of 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 523.62 g/mol, XLogP of 3.29, 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-[(1S)-2-(cyclopentylamino)-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25447872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).