(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one

C23H23F2N3O3S2 — CID 23645943

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one
SMILESCS(=O)(=O)c1ccc(-c2nc3c(s2)CN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)CC3)cc1
InChIInChI=1S/C23H23F2N3O3S2/c1-33(30,31)18-5-2-14(3-6-18)23-27-20-8-9-28(13-21(20)32-23)22(29)12-17(26)11-15-10-16(24)4-7-19(15)25/h2-7,10,17H,8-9,11-13,26H2,1H3/t17-/m1/s1
InChIKeyBIPJVYPAHKNMIF-QGZVFWFLSA-N
MW491.59 g/mol
LogP3.34
Rot. Bonds6

About (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one (PubChem CID 23645943) has the molecular formula C23H23F2N3O3S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one
PubChem CID23645943
Molecular FormulaC23H23F2N3O3S2
Molecular Weight491.59 g/mol
Exact Mass491.11
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one
SMILESCS(=O)(=O)c1ccc(-c2nc3c(s2)CN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)CC3)cc1
InChIInChI=1S/C23H23F2N3O3S2/c1-33(30,31)18-5-2-14(3-6-18)23-27-20-8-9-28(13-21(20)32-23)22(29)12-17(26)11-15-10-16(24)4-7-19(15)25/h2-7,10,17H,8-9,11-13,26H2,1H3/t17-/m1/s1
InChIKeyBIPJVYPAHKNMIF-QGZVFWFLSA-N
XLogP3.34
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one (CID 23645943) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one is CS(=O)(=O)c1ccc(-c2nc3c(s2)CN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)CC3)cc1.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one?
The InChIKey is BIPJVYPAHKNMIF-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23F2N3O3S2/c1-33(30,31)18-5-2-14(3-6-18)23-27-20-8-9-28(13-21(20)32-23)22(29)12-17(26)11-15-10-16(24)4-7-19(15)25/h2-7,10,17H,8-9,11-13,26H2,1H3/t17-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one?
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one has a molecular weight of 491.59 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methylsulfonylphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]butan-1-one is sourced from PubChem (CID 23645943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).