1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine

C15H21FN4OS — CID 154753738

IUPAC1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
SMILESCc1cc(CN(C)C[C@@H]2C[C@H](F)CN2Cc2nccs2)no1
InChIInChI=1S/C15H21FN4OS/c1-11-5-13(18-21-11)8-19(2)9-14-6-12(16)7-20(14)10-15-17-3-4-22-15/h3-5,12,14H,6-10H2,1-2H3/t12-,14-/m0/s1
InChIKeyGCCUDAUESHCKIL-JSGCOSHPSA-N
MW324.43 g/mol
LogP2.48
Rot. Bonds6

About 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine

1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine (PubChem CID 154753738) has the molecular formula C15H21FN4OS and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
PubChem CID154753738
Molecular FormulaC15H21FN4OS
Molecular Weight324.43 g/mol
Exact Mass324.14
IUPAC Name1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
SMILESCc1cc(CN(C)C[C@@H]2C[C@H](F)CN2Cc2nccs2)no1
InChIInChI=1S/C15H21FN4OS/c1-11-5-13(18-21-11)8-19(2)9-14-6-12(16)7-20(14)10-15-17-3-4-22-15/h3-5,12,14H,6-10H2,1-2H3/t12-,14-/m0/s1
InChIKeyGCCUDAUESHCKIL-JSGCOSHPSA-N
XLogP2.48
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine (CID 154753738) is 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine is Cc1cc(CN(C)C[C@@H]2C[C@H](F)CN2Cc2nccs2)no1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine?
The InChIKey is GCCUDAUESHCKIL-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H21FN4OS/c1-11-5-13(18-21-11)8-19(2)9-14-6-12(16)7-20(14)10-15-17-3-4-22-15/h3-5,12,14H,6-10H2,1-2H3/t12-,14-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine?
1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine has a molecular weight of 324.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine is sourced from PubChem (CID 154753738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).