4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

C18H22FN5O3S — CID 3188747

IUPAC4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1
InChIInChI=1S/C18H22FN5O3S/c1-4-18(2,3)22-12(25)9-24(11-7-5-10(19)6-8-11)17(27)15-13(20)14(16(21)26)23-28-15/h5-8H,4,9,20H2,1-3H3,(H2,21,26)(H,22,25)
InChIKeyQBWYKZNHJHDUST-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.91
Rot. Bonds7

About 4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 3188747) has the molecular formula C18H22FN5O3S and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID3188747
Molecular FormulaC18H22FN5O3S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC Name4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1
InChIInChI=1S/C18H22FN5O3S/c1-4-18(2,3)22-12(25)9-24(11-7-5-10(19)6-8-11)17(27)15-13(20)14(16(21)26)23-28-15/h5-8H,4,9,20H2,1-3H3,(H2,21,26)(H,22,25)
InChIKeyQBWYKZNHJHDUST-UHFFFAOYSA-N
XLogP1.91
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-(1,3-benzodioxol-5-yl)-5-N-[2-(tert-butylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3173492
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
ethyl 2-[[2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-ethoxyanilino)acetyl]amino]acetate
CID 3173461
4-amino-5-N-(3-fluorophenyl)-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188697
4-amino-5-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188683
4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[1-(4-hydroxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188803
4-amino-5-N-[2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3783425
4-amino-5-N-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-[(4-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 3188857
4-amino-5-N-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-5-N-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188854

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide (CID 3188747) is 4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is CCC(C)(C)NC(=O)CN(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1.
What is the InChIKey of 4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is QBWYKZNHJHDUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3S/c1-4-18(2,3)22-12(25)9-24(11-7-5-10(19)6-8-11)17(27)15-13(20)14(16(21)26)23-28-15/h5-8H,4,9,20H2,1-3H3,(H2,21,26)(H,22,25).
What are the key properties of 4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 407.47 g/mol, XLogP of 1.91, 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-(4-fluorophenyl)-5-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 3188747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).