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

C24H26FN3O3S2 — CID 71452445

IUPAC(3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2cccc(-c3cncs3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIInChI=1S/C24H26FN3O3S2/c25-21-7-2-1-4-17(21)13-20(26)14-23(29)28-24(8-10-33(30,31)11-9-24)19-6-3-5-18(12-19)22-15-27-16-32-22/h1-7,12,15-16,20H,8-11,13-14,26H2,(H,28,29)/t20-/m1/s1
InChIKeySDVCLTQXYGIVBM-HXUWFJFHSA-N
MW487.62 g/mol
LogP3.43
Rot. Bonds7

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

(3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide (PubChem CID 71452445) has the molecular formula C24H26FN3O3S2 and a molecular weight of 487.62 g/mol. Its IUPAC name is (3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide
PubChem CID71452445
Molecular FormulaC24H26FN3O3S2
Molecular Weight487.62 g/mol
Exact Mass487.14
IUPAC Name(3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2cccc(-c3cncs3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIInChI=1S/C24H26FN3O3S2/c25-21-7-2-1-4-17(21)13-20(26)14-23(29)28-24(8-10-33(30,31)11-9-24)19-6-3-5-18(12-19)22-15-27-16-32-22/h1-7,12,15-16,20H,8-11,13-14,26H2,(H,28,29)/t20-/m1/s1
InChIKeySDVCLTQXYGIVBM-HXUWFJFHSA-N
XLogP3.43
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-amino-N-[1,1-dioxo-4-(1,3-thiazol-2-yl)thian-4-yl]-4-(2-fluorophenyl)butanamide
CID 44589935
(3R)-3-amino-N-[1,1-dioxo-4-[3-(2-piperidin-2-yl-1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide
CID 71452446
(3R)-3-amino-N-[1,1-dioxo-4-(3-pyridin-4-ylphenyl)thian-4-yl]-4-(2-fluorophenyl)butanamide
CID 71457760
(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1,1-dioxothian-4-yl]butanamide
CID 71457765
(3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 71459679
(3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-2-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide
CID 71463119
(3R)-3-amino-4-(2-fluorophenyl)-N-[4-[3-(2-methyl-1,3-thiazol-5-yl)phenyl]-1,1-dioxothian-4-yl]butanamide
CID 71463120
US11236046, Example 174
CID 118019667
3-(4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide
CID 59432556
3-(2-fluoro-4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide
CID 59432560
N-(4-(2-(2-(Trifluoromethylsulfonamido)ethyl)thiazol-5-yl)phenyl)cyclohexane carboxamide
CID 66610757
3-(2-fluoro-4-methylphenyl)-N-[1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-5-yl)benzamide
CID 66678084

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide (CID 71452445) is (3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide is N[C@@H](CC(=O)NC1(c2cccc(-c3cncs3)c2)CCS(=O)(=O)CC1)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide?
The InChIKey is SDVCLTQXYGIVBM-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26FN3O3S2/c25-21-7-2-1-4-17(21)13-20(26)14-23(29)28-24(8-10-33(30,31)11-9-24)19-6-3-5-18(12-19)22-15-27-16-32-22/h1-7,12,15-16,20H,8-11,13-14,26H2,(H,28,29)/t20-/m1/s1.
What are the key properties of (3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide?
(3R)-3-amino-N-[1,1-dioxo-4-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide has a molecular weight of 487.62 g/mol, XLogP of 3.43, 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-[3-(1,3-thiazol-5-yl)phenyl]thian-4-yl]-4-(2-fluorophenyl)butanamide is sourced from PubChem (CID 71452445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).