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

C17H25FN4OS — CID 128991723

IUPACN-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine
SMILESCCc1noc(C)c1CN(C)C[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C17H25FN4OS/c1-4-16-15(12(2)23-20-16)10-21(3)9-14-7-13(18)8-22(14)11-17-19-5-6-24-17/h5-6,13-14H,4,7-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyUTBDPMCJIFGOGH-KBPBESRZSA-N
MW352.48 g/mol
LogP3.05
Rot. Bonds7

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

N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine (PubChem CID 128991723) has the molecular formula C17H25FN4OS and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine
PubChem CID128991723
Molecular FormulaC17H25FN4OS
Molecular Weight352.48 g/mol
Exact Mass352.17
IUPAC NameN-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine
SMILESCCc1noc(C)c1CN(C)C[C@@H]1C[C@H](F)CN1Cc1nccs1
InChIInChI=1S/C17H25FN4OS/c1-4-16-15(12(2)23-20-16)10-21(3)9-14-7-13(18)8-22(14)11-17-19-5-6-24-17/h5-6,13-14H,4,7-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyUTBDPMCJIFGOGH-KBPBESRZSA-N
XLogP3.05
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine?
The IUPAC name of N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine (CID 128991723) is N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine.
What is the SMILES notation for N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine?
The canonical SMILES for N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine is CCc1noc(C)c1CN(C)C[C@@H]1C[C@H](F)CN1Cc1nccs1.
What is the InChIKey of N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine?
The InChIKey is UTBDPMCJIFGOGH-KBPBESRZSA-N. The full InChI is InChI=1S/C17H25FN4OS/c1-4-16-15(12(2)23-20-16)10-21(3)9-14-7-13(18)8-22(14)11-17-19-5-6-24-17/h5-6,13-14H,4,7-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine?
N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine has a molecular weight of 352.48 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-1-[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 128991723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).