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

C18H22FN3O3S2 — CID 44589935

IUPAC(3R)-3-amino-N-[1,1-dioxo-4-(1,3-thiazol-2-yl)thian-4-yl]-4-(2-fluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2nccs2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIInChI=1S/C18H22FN3O3S2/c19-15-4-2-1-3-13(15)11-14(20)12-16(23)22-18(17-21-7-8-26-17)5-9-27(24,25)10-6-18/h1-4,7-8,14H,5-6,9-12,20H2,(H,22,23)/t14-/m1/s1
InChIKeyVTONGDFNEYFZND-CQSZACIVSA-N
MW411.52 g/mol
LogP1.76
Rot. Bonds6

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

(3R)-3-amino-N-[1,1-dioxo-4-(1,3-thiazol-2-yl)thian-4-yl]-4-(2-fluorophenyl)butanamide (PubChem CID 44589935) has the molecular formula C18H22FN3O3S2 and a molecular weight of 411.52 g/mol. Its IUPAC name is (3R)-3-amino-N-[1,1-dioxo-4-(1,3-thiazol-2-yl)thian-4-yl]-4-(2-fluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[1,1-dioxo-4-(1,3-thiazol-2-yl)thian-4-yl]-4-(2-fluorophenyl)butanamide
PubChem CID44589935
Molecular FormulaC18H22FN3O3S2
Molecular Weight411.52 g/mol
Exact Mass411.11
IUPAC Name(3R)-3-amino-N-[1,1-dioxo-4-(1,3-thiazol-2-yl)thian-4-yl]-4-(2-fluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2nccs2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIInChI=1S/C18H22FN3O3S2/c19-15-4-2-1-3-13(15)11-14(20)12-16(23)22-18(17-21-7-8-26-17)5-9-27(24,25)10-6-18/h1-4,7-8,14H,5-6,9-12,20H2,(H,22,23)/t14-/m1/s1
InChIKeyVTONGDFNEYFZND-CQSZACIVSA-N
XLogP1.76
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[1,1-dioxo-4-(1,3-thiazol-2-yl)thian-4-yl]-4-(2-fluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-[1,1-dioxo-4-(1,3-thiazol-2-yl)thian-4-yl]-4-(2-fluorophenyl)butanamide (CID 44589935) is (3R)-3-amino-N-[1,1-dioxo-4-(1,3-thiazol-2-yl)thian-4-yl]-4-(2-fluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-[1,1-dioxo-4-(1,3-thiazol-2-yl)thian-4-yl]-4-(2-fluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-[1,1-dioxo-4-(1,3-thiazol-2-yl)thian-4-yl]-4-(2-fluorophenyl)butanamide is N[C@@H](CC(=O)NC1(c2nccs2)CCS(=O)(=O)CC1)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-N-[1,1-dioxo-4-(1,3-thiazol-2-yl)thian-4-yl]-4-(2-fluorophenyl)butanamide?
The InChIKey is VTONGDFNEYFZND-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22FN3O3S2/c19-15-4-2-1-3-13(15)11-14(20)12-16(23)22-18(17-21-7-8-26-17)5-9-27(24,25)10-6-18/h1-4,7-8,14H,5-6,9-12,20H2,(H,22,23)/t14-/m1/s1.
What are the key properties of (3R)-3-amino-N-[1,1-dioxo-4-(1,3-thiazol-2-yl)thian-4-yl]-4-(2-fluorophenyl)butanamide?
(3R)-3-amino-N-[1,1-dioxo-4-(1,3-thiazol-2-yl)thian-4-yl]-4-(2-fluorophenyl)butanamide has a molecular weight of 411.52 g/mol, XLogP of 1.76, 6 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-(1,3-thiazol-2-yl)thian-4-yl]-4-(2-fluorophenyl)butanamide is sourced from PubChem (CID 44589935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).