N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide

C16H24FN3O2S — CID 128974904

IUPACN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(=O)C1CCCOC1
InChIInChI=1S/C16H24FN3O2S/c1-19(16(21)12-3-2-5-22-11-12)9-14-7-13(17)8-20(14)10-15-18-4-6-23-15/h4,6,12-14H,2-3,5,7-11H2,1H3/t12?,13-,14-/m0/s1
InChIKeyKEJYOQGQDGEPET-TTZKSVMKSA-N
MW341.45 g/mol
LogP1.94
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide

N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide (PubChem CID 128974904) has the molecular formula C16H24FN3O2S and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide
PubChem CID128974904
Molecular FormulaC16H24FN3O2S
Molecular Weight341.45 g/mol
Exact Mass341.16
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(=O)C1CCCOC1
InChIInChI=1S/C16H24FN3O2S/c1-19(16(21)12-3-2-5-22-11-12)9-14-7-13(17)8-20(14)10-15-18-4-6-23-15/h4,6,12-14H,2-3,5,7-11H2,1H3/t12?,13-,14-/m0/s1
InChIKeyKEJYOQGQDGEPET-TTZKSVMKSA-N
XLogP1.94
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide (CID 128974904) is N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide is CN(C[C@@H]1C[C@H](F)CN1Cc1nccs1)C(=O)C1CCCOC1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide?
The InChIKey is KEJYOQGQDGEPET-TTZKSVMKSA-N. The full InChI is InChI=1S/C16H24FN3O2S/c1-19(16(21)12-3-2-5-22-11-12)9-14-7-13(17)8-20(14)10-15-18-4-6-23-15/h4,6,12-14H,2-3,5,7-11H2,1H3/t12?,13-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide?
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide is sourced from PubChem (CID 128974904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).