(3R)-3-amino-N-[1,1-dioxo-4-(4-phenyl-1,3-thiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide

C24H24F3N3O3S2 — CID 71457761

IUPAC(3R)-3-amino-N-[1,1-dioxo-4-(4-phenyl-1,3-thiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2nc(-c3ccccc3)cs2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H24F3N3O3S2/c25-18-13-20(27)19(26)11-16(18)10-17(28)12-22(31)30-24(6-8-35(32,33)9-7-24)23-29-21(14-34-23)15-4-2-1-3-5-15/h1-5,11,13-14,17H,6-10,12,28H2,(H,30,31)/t17-/m1/s1
InChIKeyMIJUFTJHNXQCQF-QGZVFWFLSA-N
MW523.60 g/mol
LogP3.71
Rot. Bonds7

About (3R)-3-amino-N-[1,1-dioxo-4-(4-phenyl-1,3-thiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide

(3R)-3-amino-N-[1,1-dioxo-4-(4-phenyl-1,3-thiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (PubChem CID 71457761) has the molecular formula C24H24F3N3O3S2 and a molecular weight of 523.60 g/mol. Its IUPAC name is (3R)-3-amino-N-[1,1-dioxo-4-(4-phenyl-1,3-thiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[1,1-dioxo-4-(4-phenyl-1,3-thiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
PubChem CID71457761
Molecular FormulaC24H24F3N3O3S2
Molecular Weight523.60 g/mol
Exact Mass523.12
IUPAC Name(3R)-3-amino-N-[1,1-dioxo-4-(4-phenyl-1,3-thiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2nc(-c3ccccc3)cs2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C24H24F3N3O3S2/c25-18-13-20(27)19(26)11-16(18)10-17(28)12-22(31)30-24(6-8-35(32,33)9-7-24)23-29-21(14-34-23)15-4-2-1-3-5-15/h1-5,11,13-14,17H,6-10,12,28H2,(H,30,31)/t17-/m1/s1
InChIKeyMIJUFTJHNXQCQF-QGZVFWFLSA-N
XLogP3.71
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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CID 9983092
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CID 10388027
4-(2-{[(Propylsulfonyl)amino]methyl}-1,3-Thiazol-4-Yl)-N-(3,3,3-Trifluoropropyl)benzamide
CID 73505035
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CID 23645943
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CID 16194573
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CID 22583820
4-fluoro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 35344738
3-fluoro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 84239271
2-(4-fluorophenyl)-N-(2-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}ethyl)acetamide
CID 7119190
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N-(2-(2-(3-fluorophenyl)thiazol-4-yl)ethyl)benzamide
CID 7518516

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[1,1-dioxo-4-(4-phenyl-1,3-thiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-[1,1-dioxo-4-(4-phenyl-1,3-thiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide (CID 71457761) is (3R)-3-amino-N-[1,1-dioxo-4-(4-phenyl-1,3-thiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-[1,1-dioxo-4-(4-phenyl-1,3-thiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-[1,1-dioxo-4-(4-phenyl-1,3-thiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is N[C@@H](CC(=O)NC1(c2nc(-c3ccccc3)cs2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-N-[1,1-dioxo-4-(4-phenyl-1,3-thiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is MIJUFTJHNXQCQF-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24F3N3O3S2/c25-18-13-20(27)19(26)11-16(18)10-17(28)12-22(31)30-24(6-8-35(32,33)9-7-24)23-29-21(14-34-23)15-4-2-1-3-5-15/h1-5,11,13-14,17H,6-10,12,28H2,(H,30,31)/t17-/m1/s1.
What are the key properties of (3R)-3-amino-N-[1,1-dioxo-4-(4-phenyl-1,3-thiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide?
(3R)-3-amino-N-[1,1-dioxo-4-(4-phenyl-1,3-thiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 523.60 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[1,1-dioxo-4-(4-phenyl-1,3-thiazol-2-yl)thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 71457761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).