4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

C22H31N5O4S — CID 40620243

IUPAC4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OCC)cc1
InChIInChI=1S/C22H31N5O4S/c1-6-8-15(20(29)25-22(3,4)5)27(13-9-11-14(12-10-13)31-7-2)21(30)18-16(23)17(19(24)28)26-32-18/h9-12,15H,6-8,23H2,1-5H3,(H2,24,28)(H,25,29)/t15-/m0/s1
InChIKeyDJWLHUDQQVTXOB-HNNXBMFYSA-N
MW461.59 g/mol
LogP2.95
Rot. Bonds9

About 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40620243) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID40620243
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC Name4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OCC)cc1
InChIInChI=1S/C22H31N5O4S/c1-6-8-15(20(29)25-22(3,4)5)27(13-9-11-14(12-10-13)31-7-2)21(30)18-16(23)17(19(24)28)26-32-18/h9-12,15H,6-8,23H2,1-5H3,(H2,24,28)(H,25,29)/t15-/m0/s1
InChIKeyDJWLHUDQQVTXOB-HNNXBMFYSA-N
XLogP2.95
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-5-N-(4-butoxyphenyl)-5-N-[(2R)-1-(tert-butylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 40618592
4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40629305
4-amino-5-N-[(1R)-2-(tert-butylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40582523
4-amino-5-N-(4-butoxyphenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 40618491
4-amino-5-N-[2-(tert-butylamino)-2-oxoethyl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3173490
4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40631799
4-amino-5-N-[2-(tert-butylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3185755
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-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3178817
4-amino-5-N-[(2R)-1-(tert-butylamino)-1-oxobutan-2-yl]-5-N-(2-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40632083
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-[(2R)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 51423680

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide (CID 40620243) is 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is CCC[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(OCC)cc1.
What is the InChIKey of 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is DJWLHUDQQVTXOB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-6-8-15(20(29)25-22(3,4)5)27(13-9-11-14(12-10-13)31-7-2)21(30)18-16(23)17(19(24)28)26-32-18/h9-12,15H,6-8,23H2,1-5H3,(H2,24,28)(H,25,29)/t15-/m0/s1.
What are the key properties of 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 461.59 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40620243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).