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

C17H19F2N3OS — CID 23645938

IUPAC(3R)-3-amino-4-(2,5-difluorophenyl)-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)butan-1-one
SMILESCc1nc2c(s1)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C17H19F2N3OS/c1-10-21-15-4-5-22(9-16(15)24-10)17(23)8-13(20)7-11-6-12(18)2-3-14(11)19/h2-3,6,13H,4-5,7-9,20H2,1H3/t13-/m1/s1
InChIKeyBOOKRVRRHIOXGW-CYBMUJFWSA-N
MW351.42 g/mol
LogP2.57
Rot. Bonds4

About (3R)-3-amino-4-(2,5-difluorophenyl)-1-(2-methyl-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-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)butan-1-one (PubChem CID 23645938) has the molecular formula C17H19F2N3OS and a molecular weight of 351.42 g/mol. Its IUPAC name is (3R)-3-amino-4-(2,5-difluorophenyl)-1-(2-methyl-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-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)butan-1-one
PubChem CID23645938
Molecular FormulaC17H19F2N3OS
Molecular Weight351.42 g/mol
Exact Mass351.12
IUPAC Name(3R)-3-amino-4-(2,5-difluorophenyl)-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)butan-1-one
SMILESCc1nc2c(s1)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C17H19F2N3OS/c1-10-21-15-4-5-22(9-16(15)24-10)17(23)8-13(20)7-11-6-12(18)2-3-14(11)19/h2-3,6,13H,4-5,7-9,20H2,1H3/t13-/m1/s1
InChIKeyBOOKRVRRHIOXGW-CYBMUJFWSA-N
XLogP2.57
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-amino-4-(2,5-difluorophenyl)-1-(2-methyl-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-methyl-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-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)butan-1-one (CID 23645938) is (3R)-3-amino-4-(2,5-difluorophenyl)-1-(2-methyl-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-methyl-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-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)butan-1-one is Cc1nc2c(s1)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2.
What is the InChIKey of (3R)-3-amino-4-(2,5-difluorophenyl)-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)butan-1-one?
The InChIKey is BOOKRVRRHIOXGW-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19F2N3OS/c1-10-21-15-4-5-22(9-16(15)24-10)17(23)8-13(20)7-11-6-12(18)2-3-14(11)19/h2-3,6,13H,4-5,7-9,20H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-3-amino-4-(2,5-difluorophenyl)-1-(2-methyl-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-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)butan-1-one has a molecular weight of 351.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2,5-difluorophenyl)-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)butan-1-one is sourced from PubChem (CID 23645938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).