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

C26H29N5O6S — CID 98090108

IUPAC4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C26H29N5O6S/c1-36-18-12-9-16(13-19(18)37-2)31(26(35)23-20(27)21(24(28)33)30-38-23)22(14-7-10-17(32)11-8-14)25(34)29-15-5-3-4-6-15/h7-13,15,22,32H,3-6,27H2,1-2H3,(H2,28,33)(H,29,34)/t22-/m0/s1
InChIKeyPOJDUJOOWGGBTM-QFIPXVFZSA-N
MW539.61 g/mol
LogP2.99
Rot. Bonds9

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

4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98090108) has the molecular formula C26H29N5O6S and a molecular weight of 539.61 g/mol. Its IUPAC name is 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID98090108
Molecular FormulaC26H29N5O6S
Molecular Weight539.61 g/mol
Exact Mass539.18
IUPAC Name4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(O)cc2)cc1OC
InChIInChI=1S/C26H29N5O6S/c1-36-18-12-9-16(13-19(18)37-2)31(26(35)23-20(27)21(24(28)33)30-38-23)22(14-7-10-17(32)11-8-14)25(34)29-15-5-3-4-6-15/h7-13,15,22,32H,3-6,27H2,1-2H3,(H2,28,33)(H,29,34)/t22-/m0/s1
InChIKeyPOJDUJOOWGGBTM-QFIPXVFZSA-N
XLogP2.99
TPSA170.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2,5-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3524755
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40664729
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-(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-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173289
4-amino-5-N-(1,3-benzodioxol-5-yl)-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177687
4-amino-5-N-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3180351
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-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25447872
4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185632
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-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 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) is 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC2CCCC2)c2ccc(O)cc2)cc1OC.
What is the InChIKey of 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is POJDUJOOWGGBTM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29N5O6S/c1-36-18-12-9-16(13-19(18)37-2)31(26(35)23-20(27)21(24(28)33)30-38-23)22(14-7-10-17(32)11-8-14)25(34)29-15-5-3-4-6-15/h7-13,15,22,32H,3-6,27H2,1-2H3,(H2,28,33)(H,29,34)/t22-/m0/s1.
What are the key properties of 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 539.61 g/mol, XLogP of 2.99, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(1S)-2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98090108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).