1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one

C12H17FN2OS — CID 118673394

IUPAC1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one
SMILESCc1nc(N2CC[C@H](F)C2)sc1C(=O)C(C)C
InChIInChI=1S/C12H17FN2OS/c1-7(2)10(16)11-8(3)14-12(17-11)15-5-4-9(13)6-15/h7,9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyMCGZZJQVYRNESM-VIFPVBQESA-N
MW256.35 g/mol
LogP2.84
Rot. Bonds3

About 1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one

1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one (PubChem CID 118673394) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one
PubChem CID118673394
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one
SMILESCc1nc(N2CC[C@H](F)C2)sc1C(=O)C(C)C
InChIInChI=1S/C12H17FN2OS/c1-7(2)10(16)11-8(3)14-12(17-11)15-5-4-9(13)6-15/h7,9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyMCGZZJQVYRNESM-VIFPVBQESA-N
XLogP2.84
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one (CID 118673394) is 1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one is Cc1nc(N2CC[C@H](F)C2)sc1C(=O)C(C)C.
What is the InChIKey of 1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one?
The InChIKey is MCGZZJQVYRNESM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-7(2)10(16)11-8(3)14-12(17-11)15-5-4-9(13)6-15/h7,9H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one?
1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one has a molecular weight of 256.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-methyl-1,3-thiazol-5-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118673394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).