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

C28H33N5O5S — CID 3185630

IUPAC4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OCC)cc1
InChIInChI=1S/C28H33N5O5S/c1-3-37-19-15-13-17(14-16-19)24(27(35)31-18-9-5-6-10-18)33(20-11-7-8-12-21(20)38-4-2)28(36)25-22(29)23(26(30)34)32-39-25/h7-8,11-16,18,24H,3-6,9-10,29H2,1-2H3,(H2,30,34)(H,31,35)
InChIKeyJZYCVXWMUPIFJS-UHFFFAOYSA-N
MW551.67 g/mol
LogP4.07
Rot. Bonds11

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

4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185630) has the molecular formula C28H33N5O5S and a molecular weight of 551.67 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3185630
Molecular FormulaC28H33N5O5S
Molecular Weight551.67 g/mol
Exact Mass551.22
IUPAC Name4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OCC)cc1
InChIInChI=1S/C28H33N5O5S/c1-3-37-19-15-13-17(14-16-19)24(27(35)31-18-9-5-6-10-18)33(20-11-7-8-12-21(20)38-4-2)28(36)25-22(29)23(26(30)34)32-39-25/h7-8,11-16,18,24H,3-6,9-10,29H2,1-2H3,(H2,30,34)(H,31,35)
InChIKeyJZYCVXWMUPIFJS-UHFFFAOYSA-N
XLogP4.07
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-5-N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185505
4-amino-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40631738
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-ethoxyphenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185622
4-amino-5-N-[2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185302
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-[(2S)-1-(cyclopentylamino)-1-oxohexan-2-yl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40618552
4-amino-5-N-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177682
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-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-5-N-(2-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40664792
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-ethoxyphenyl)-5-N-[(1R)-1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40631718

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 3185630) is 4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is CCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OCC)cc1.
What is the InChIKey of 4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is JZYCVXWMUPIFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5S/c1-3-37-19-15-13-17(14-16-19)24(27(35)31-18-9-5-6-10-18)33(20-11-7-8-12-21(20)38-4-2)28(36)25-22(29)23(26(30)34)32-39-25/h7-8,11-16,18,24H,3-6,9-10,29H2,1-2H3,(H2,30,34)(H,31,35).
What are the key properties of 4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 551.67 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 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-ethoxyphenyl)-2-oxoethyl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).