4-amino-5-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide

C24H33N5O5S — CID 25458169

IUPAC4-amino-5-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NC2CCCCC2)cc1OC
InChIInChI=1S/C24H33N5O5S/c1-14(23(31)27-16-7-5-4-6-8-16)29(24(32)21-19(25)20(22(26)30)28-35-21)12-11-15-9-10-17(33-2)18(13-15)34-3/h9-10,13-14,16H,4-8,11-12,25H2,1-3H3,(H2,26,30)(H,27,31)/t14-/m0/s1
InChIKeyGIVQTPCCIWGWIM-AWEZNQCLSA-N
MW503.63 g/mol
LogP2.36
Rot. Bonds10

About 4-amino-5-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 25458169) has the molecular formula C24H33N5O5S and a molecular weight of 503.63 g/mol. Its IUPAC name is 4-amino-5-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID25458169
Molecular FormulaC24H33N5O5S
Molecular Weight503.63 g/mol
Exact Mass503.22
IUPAC Name4-amino-5-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCOc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NC2CCCCC2)cc1OC
InChIInChI=1S/C24H33N5O5S/c1-14(23(31)27-16-7-5-4-6-8-16)29(24(32)21-19(25)20(22(26)30)28-35-21)12-11-15-9-10-17(33-2)18(13-15)34-3/h9-10,13-14,16H,4-8,11-12,25H2,1-3H3,(H2,26,30)(H,27,31)/t14-/m0/s1
InChIKeyGIVQTPCCIWGWIM-AWEZNQCLSA-N
XLogP2.36
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 52.36
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-(2-methoxyethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185778
4-amino-5-N-[(1R)-2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 98094822
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-[(2R)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40620397
4-amino-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-N-[1-(4-fluorophenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177483
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-(cyclohexylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 3185469
4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177721
4-amino-5-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-(4-cyclohexylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3174456
4-amino-5-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3174299
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-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3180151

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide (CID 25458169) is 4-amino-5-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide is COc1ccc(CCN(C(=O)c2snc(C(N)=O)c2N)[C@@H](C)C(=O)NC2CCCCC2)cc1OC.
What is the InChIKey of 4-amino-5-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is GIVQTPCCIWGWIM-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H33N5O5S/c1-14(23(31)27-16-7-5-4-6-8-16)29(24(32)21-19(25)20(22(26)30)28-35-21)12-11-15-9-10-17(33-2)18(13-15)34-3/h9-10,13-14,16H,4-8,11-12,25H2,1-3H3,(H2,26,30)(H,27,31)/t14-/m0/s1.
What are the key properties of 4-amino-5-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 503.63 g/mol, XLogP of 2.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 25458169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).