4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide

C22H24FN5O3S2 — CID 40586740

IUPAC4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)CCNC(=O)[C@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O3S2/c1-12(2)9-10-26-21(30)18(15-4-3-11-32-15)28(14-7-5-13(23)6-8-14)22(31)19-16(24)17(20(25)29)27-33-19/h3-8,11-12,18H,9-10,24H2,1-2H3,(H2,25,29)(H,26,30)/t18-/m0/s1
InChIKeyZDWUVKVCXDPJLJ-SFHVURJKSA-N
MW489.60 g/mol
LogP3.58
Rot. Bonds9

About 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40586740) has the molecular formula C22H24FN5O3S2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID40586740
Molecular FormulaC22H24FN5O3S2
Molecular Weight489.60 g/mol
Exact Mass489.13
IUPAC Name4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC(C)CCNC(=O)[C@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1
InChIInChI=1S/C22H24FN5O3S2/c1-12(2)9-10-26-21(30)18(15-4-3-11-32-15)28(14-7-5-13(23)6-8-14)22(31)19-16(24)17(20(25)29)27-33-19/h3-8,11-12,18H,9-10,24H2,1-2H3,(H2,25,29)(H,26,30)/t18-/m0/s1
InChIKeyZDWUVKVCXDPJLJ-SFHVURJKSA-N
XLogP3.58
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide with MolForge

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Related Compounds

ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-thiophen-2-ylacetyl]amino]acetate
CID 40624380
4-amino-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 4195690
4-amino-5-N-(2-methoxyphenyl)-5-N-[(1S)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586554
4-amino-5-N-(3,4-dimethoxyphenyl)-5-N-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3177414
ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-3,4-dimethylanilino)-2-thiophen-2-ylacetyl]amino]acetate
CID 40624378
4-amino-5-N-[(2-chlorophenyl)methyl]-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586736
4-amino-5-N-(3-fluorophenyl)-5-N-[2-(3-methylbutylamino)-1-(4-methylphenyl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 3179529
ethyl 2-[[(2R)-2-(N-(4-amino-3-carbamoyl-1,2-thiazole-5-carbonyl)-4-fluoroanilino)-2-(4-fluorophenyl)acetyl]amino]acetate
CID 40624270
4-amino-5-N-[1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 3179456
4-amino-5-N-[(1R)-1-(furan-2-yl)-2-(3-methylbutylamino)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40586531
4-amino-5-N-(3-fluorophenyl)-5-N-[(1R)-1-(4-methoxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxamide
CID 40586511
4-amino-5-N-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-5-N-(4-propan-2-ylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3188868

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide (CID 40586740) is 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide is CC(C)CCNC(=O)[C@H](c1cccs1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1.
What is the InChIKey of 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is ZDWUVKVCXDPJLJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24FN5O3S2/c1-12(2)9-10-26-21(30)18(15-4-3-11-32-15)28(14-7-5-13(23)6-8-14)22(31)19-16(24)17(20(25)29)27-33-19/h3-8,11-12,18H,9-10,24H2,1-2H3,(H2,25,29)(H,26,30)/t18-/m0/s1.
What are the key properties of 4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 489.60 g/mol, XLogP of 3.58, 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-(4-fluorophenyl)-5-N-[(1R)-2-(3-methylbutylamino)-2-oxo-1-thiophen-2-ylethyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40586740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).