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

C21H28FN5O3S — CID 3178817

IUPAC4-amino-5-N-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)CC(C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1
InChIInChI=1S/C21H28FN5O3S/c1-11(2)10-14(19(29)25-21(3,4)5)27(13-8-6-12(22)7-9-13)20(30)17-15(23)16(18(24)28)26-31-17/h6-9,11,14H,10,23H2,1-5H3,(H2,24,28)(H,25,29)
InChIKeyONFNOLYGYUFQNS-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.94
Rot. Bonds7

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

4-amino-5-N-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3178817) has the molecular formula C21H28FN5O3S and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-amino-5-N-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
PubChem CID3178817
Molecular FormulaC21H28FN5O3S
Molecular Weight449.55 g/mol
Exact Mass449.19
IUPAC Name4-amino-5-N-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)CC(C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1
InChIInChI=1S/C21H28FN5O3S/c1-11(2)10-14(19(29)25-21(3,4)5)27(13-8-6-12(22)7-9-13)20(30)17-15(23)16(18(24)28)26-31-17/h6-9,11,14H,10,23H2,1-5H3,(H2,24,28)(H,25,29)
InChIKeyONFNOLYGYUFQNS-UHFFFAOYSA-N
XLogP2.94
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3177384
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-[(2R)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25311765
4-amino-5-N-(4-methoxyphenyl)-5-N-[4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3179503
4-amino-5-N-[(2S)-1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-(4-ethoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40620243
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-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-N-(3-chloro-4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25309962
4-amino-5-N-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 40586830
4-amino-5-N-[(1S)-1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40616751
4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40616698
4-amino-5-N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3745535
4-amino-5-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-N-(3-hydroxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3178944

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 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) is 4-amino-5-N-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide is CC(C)CC(C(=O)NC(C)(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1.
What is the InChIKey of 4-amino-5-N-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is ONFNOLYGYUFQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3S/c1-11(2)10-14(19(29)25-21(3,4)5)27(13-8-6-12(22)7-9-13)20(30)17-15(23)16(18(24)28)26-31-17/h6-9,11,14H,10,23H2,1-5H3,(H2,24,28)(H,25,29).
What are the key properties of 4-amino-5-N-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 449.55 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-N-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-(4-fluorophenyl)-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3178817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).