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

C27H31N5O5S — CID 3185469

IUPAC4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1OC
InChIInChI=1S/C27H31N5O5S/c1-36-19-14-13-16(15-20(19)37-2)23(26(34)30-17-9-5-3-6-10-17)32(18-11-7-4-8-12-18)27(35)24-21(28)22(25(29)33)31-38-24/h4,7-8,11-15,17,23H,3,5-6,9-10,28H2,1-2H3,(H2,29,33)(H,30,34)
InChIKeyRPUNOEPPNGELGJ-UHFFFAOYSA-N
MW537.64 g/mol
LogP3.68
Rot. Bonds9

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

4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3185469) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is 4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
PubChem CID3185469
Molecular FormulaC27H31N5O5S
Molecular Weight537.64 g/mol
Exact Mass537.20
IUPAC Name4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1OC
InChIInChI=1S/C27H31N5O5S/c1-36-19-14-13-16(15-20(19)37-2)23(26(34)30-17-9-5-3-6-10-17)32(18-11-7-4-8-12-18)27(35)24-21(28)22(25(29)33)31-38-24/h4,7-8,11-15,17,23H,3,5-6,9-10,28H2,1-2H3,(H2,29,33)(H,30,34)
InChIKeyRPUNOEPPNGELGJ-UHFFFAOYSA-N
XLogP3.68
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.64
LogP ≤ 53.68
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-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 93473320
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-hydroxyphenyl)-2-oxoethyl]-5-N-(3,4-dimethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 98090108
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-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185592
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-[(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-(dimethylamino)phenyl]-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 40587172
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-[(1S)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 25308097

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide (CID 3185469) is 4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2)cc1OC.
What is the InChIKey of 4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is RPUNOEPPNGELGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-36-19-14-13-16(15-20(19)37-2)23(26(34)30-17-9-5-3-6-10-17)32(18-11-7-4-8-12-18)27(35)24-21(28)22(25(29)33)31-38-24/h4,7-8,11-15,17,23H,3,5-6,9-10,28H2,1-2H3,(H2,29,33)(H,30,34).
What are the key properties of 4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 537.64 g/mol, XLogP of 3.68, 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-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3185469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).