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

C21H28FN5O3S — CID 3178741

IUPAC4-amino-5-N-[1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C21H28FN5O3S/c1-5-6-14(19(29)25-21(2,3)4)27(11-12-7-9-13(22)10-8-12)20(30)17-15(23)16(18(24)28)26-31-17/h7-10,14H,5-6,11,23H2,1-4H3,(H2,24,28)(H,25,29)
InChIKeyJECIUXCXZPQORW-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.69
Rot. Bonds8

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

4-amino-5-N-[1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3178741) 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)-1-oxopentan-2-yl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3178741
Molecular FormulaC21H28FN5O3S
Molecular Weight449.55 g/mol
Exact Mass449.19
IUPAC Name4-amino-5-N-[1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N
InChIInChI=1S/C21H28FN5O3S/c1-5-6-14(19(29)25-21(2,3)4)27(11-12-7-9-13(22)10-8-12)20(30)17-15(23)16(18(24)28)26-31-17/h7-10,14H,5-6,11,23H2,1-4H3,(H2,24,28)(H,25,29)
InChIKeyJECIUXCXZPQORW-UHFFFAOYSA-N
XLogP2.69
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide (CID 3178741) is 4-amino-5-N-[1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is CCCC(C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N.
What is the InChIKey of 4-amino-5-N-[1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is JECIUXCXZPQORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3S/c1-5-6-14(19(29)25-21(2,3)4)27(11-12-7-9-13(22)10-8-12)20(30)17-15(23)16(18(24)28)26-31-17/h7-10,14H,5-6,11,23H2,1-4H3,(H2,24,28)(H,25,29).
What are the key properties of 4-amino-5-N-[1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[1-(tert-butylamino)-1-oxopentan-2-yl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 449.55 g/mol, XLogP of 2.69, 8 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)-1-oxopentan-2-yl]-5-N-[(4-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3178741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).