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

C28H33N5O6S — CID 98094674

IUPAC4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C28H33N5O6S/c1-37-19-11-7-10-18(15-19)33(28(36)25-22(29)23(26(30)34)32-40-25)24(27(35)31-17-8-5-4-6-9-17)16-12-13-20(38-2)21(14-16)39-3/h7,10-15,17,24H,4-6,8-9,29H2,1-3H3,(H2,30,34)(H,31,35)/t24-/m1/s1
InChIKeyJPUSLSXWBCXHGP-XMMPIXPASA-N
MW567.67 g/mol
LogP3.69
Rot. Bonds10

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

4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 98094674) has the molecular formula C28H33N5O6S and a molecular weight of 567.67 g/mol. Its IUPAC name is 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID98094674
Molecular FormulaC28H33N5O6S
Molecular Weight567.67 g/mol
Exact Mass567.22
IUPAC Name4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C28H33N5O6S/c1-37-19-11-7-10-18(15-19)33(28(36)25-22(29)23(26(30)34)32-40-25)24(27(35)31-17-8-5-4-6-9-17)16-12-13-20(38-2)21(14-16)39-3/h7,10-15,17,24H,4-6,8-9,29H2,1-3H3,(H2,30,34)(H,31,35)/t24-/m1/s1
InChIKeyJPUSLSXWBCXHGP-XMMPIXPASA-N
XLogP3.69
TPSA159.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-[2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 3185469
4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40645556
4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40631895
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-[(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-[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-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
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-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(2-methoxy-5-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185592

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 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) is 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is COc1cccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC2CCCCC2)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is JPUSLSXWBCXHGP-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33N5O6S/c1-37-19-11-7-10-18(15-19)33(28(36)25-22(29)23(26(30)34)32-40-25)24(27(35)31-17-8-5-4-6-9-17)16-12-13-20(38-2)21(14-16)39-3/h7,10-15,17,24H,4-6,8-9,29H2,1-3H3,(H2,30,34)(H,31,35)/t24-/m1/s1.
What are the key properties of 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 567.67 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(1R)-2-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 98094674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).