4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-5-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide

C26H35N5O5S — CID 25459733

IUPAC4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-5-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)c1OC
InChIInChI=1S/C26H35N5O5S/c1-35-18-14-8-13-17(22(18)36-2)21(25(33)29-15-9-4-3-5-10-15)31(16-11-6-7-12-16)26(34)23-19(27)20(24(28)32)30-37-23/h8,13-16,21H,3-7,9-12,27H2,1-2H3,(H2,28,32)(H,29,33)/t21-/m0/s1
InChIKeyVTVHLPARWAJORI-NRFANRHFSA-N
MW529.66 g/mol
LogP3.42
Rot. Bonds9

About 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-5-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-5-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25459733) has the molecular formula C26H35N5O5S and a molecular weight of 529.66 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-5-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-5-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide
PubChem CID25459733
Molecular FormulaC26H35N5O5S
Molecular Weight529.66 g/mol
Exact Mass529.24
IUPAC Name4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-5-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)c1OC
InChIInChI=1S/C26H35N5O5S/c1-35-18-14-8-13-17(22(18)36-2)21(25(33)29-15-9-4-3-5-10-15)31(16-11-6-7-12-16)26(34)23-19(27)20(24(28)32)30-37-23/h8,13-16,21H,3-7,9-12,27H2,1-2H3,(H2,28,32)(H,29,33)/t21-/m0/s1
InChIKeyVTVHLPARWAJORI-NRFANRHFSA-N
XLogP3.42
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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)-2-(cyclohexylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094512
4-amino-5-N-[2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3185774
4-amino-5-N-[2-(cyclopentylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3186383
4-amino-5-N-[2-(cyclopentylamino)-1-(2,5-dimethoxyphenyl)-2-oxoethyl]-5-N-(3,5-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3186387
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-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 3185469
4-amino-5-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-5-N-(2,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98094540
4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98096319
4-amino-5-N-cyclopentyl-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40651960
4-amino-5-N-cyclopentyl-5-N-[1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3179982

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-5-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-5-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide (CID 25459733) is 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-5-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-5-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-5-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide is COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)C2CCCC2)c1OC.
What is the InChIKey of 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-5-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is VTVHLPARWAJORI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35N5O5S/c1-35-18-14-8-13-17(22(18)36-2)21(25(33)29-15-9-4-3-5-10-15)31(16-11-6-7-12-16)26(34)23-19(27)20(24(28)32)30-37-23/h8,13-16,21H,3-7,9-12,27H2,1-2H3,(H2,28,32)(H,29,33)/t21-/m0/s1.
What are the key properties of 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-5-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-5-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 529.66 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(1S)-2-(cyclohexylamino)-1-(2,3-dimethoxyphenyl)-2-oxoethyl]-5-N-cyclopentyl-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25459733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).