4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide

C21H24F3N5O3S — CID 40645548

IUPAC4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3N5O3S/c1-2-14(19(31)27-12-7-3-4-8-12)29(13-9-5-6-11(10-13)21(22,23)24)20(32)17-15(25)16(18(26)30)28-33-17/h5-6,9-10,12,14H,2-4,7-8,25H2,1H3,(H2,26,30)(H,27,31)/t14-/m1/s1
InChIKeyMJNRAKBEBIOXJI-CQSZACIVSA-N
MW483.52 g/mol
LogP3.33
Rot. Bonds7

About 4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide

4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide (PubChem CID 40645548) has the molecular formula C21H24F3N5O3S and a molecular weight of 483.52 g/mol. Its IUPAC name is 4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide.

Molecular Properties

Compound Name4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide
PubChem CID40645548
Molecular FormulaC21H24F3N5O3S
Molecular Weight483.52 g/mol
Exact Mass483.16
IUPAC Name4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide
SMILESCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H24F3N5O3S/c1-2-14(19(31)27-12-7-3-4-8-12)29(13-9-5-6-11(10-13)21(22,23)24)20(32)17-15(25)16(18(26)30)28-33-17/h5-6,9-10,12,14H,2-4,7-8,25H2,1H3,(H2,26,30)(H,27,31)/t14-/m1/s1
InChIKeyMJNRAKBEBIOXJI-CQSZACIVSA-N
XLogP3.33
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-N-[1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3179923
4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40645556
4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-(3-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40631895
4-amino-5-N-(4-chlorophenyl)-5-N-[(2S)-1-(cyclopentylamino)-1-oxobutan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 40631870
4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxopentan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 51423680
4-amino-3-N-cyclohexyl-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-phenyl-1,2-thiazole-3,5-dicarboxamide
CID 1156229
4-amino-5-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40614227
4-amino-5-N-[1-(cyclopentylamino)-1-oxohexan-2-yl]-5-N-(4-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 3180047
4-amino-5-N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide
CID 40581253
4-amino-5-N-[(1S)-1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-5-N-(3-methylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 25447159
4-amino-5-N-(4-chlorophenyl)-5-N-[1-(cyclopentylamino)-1-oxohexan-2-yl]-1,2-thiazole-3,5-dicarboxamide
CID 3180056
4-amino-5-N-[(2S)-1-(cyclopentylamino)-1-oxohexan-2-yl]-5-N-(4-ethylphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40618540

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide?
The IUPAC name of 4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide (CID 40645548) is 4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide.
What is the SMILES notation for 4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide?
The canonical SMILES for 4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide is CC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide?
The InChIKey is MJNRAKBEBIOXJI-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24F3N5O3S/c1-2-14(19(31)27-12-7-3-4-8-12)29(13-9-5-6-11(10-13)21(22,23)24)20(32)17-15(25)16(18(26)30)28-33-17/h5-6,9-10,12,14H,2-4,7-8,25H2,1H3,(H2,26,30)(H,27,31)/t14-/m1/s1.
What are the key properties of 4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide?
4-amino-5-N-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide has a molecular weight of 483.52 g/mol, XLogP of 3.33, 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-[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl]-5-N-[3-(trifluoromethyl)phenyl]-1,2-thiazole-3,5-dicarboxamide is sourced from PubChem (CID 40645548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).