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

C16H24FN3O2S — CID 129336428

IUPAC(3R)-N-[[(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)[C@@H]1CCCOC1
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+/m1/s1
InChIKeyKEJYOQGQDGEPET-RDBSUJKOSA-N
MW341.45 g/mol
LogP1.94
Rot. Bonds5

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

(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide (PubChem CID 129336428) has the molecular formula C16H24FN3O2S and a molecular weight of 341.45 g/mol. Its IUPAC name is (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide
PubChem CID129336428
Molecular FormulaC16H24FN3O2S
Molecular Weight341.45 g/mol
Exact Mass341.16
IUPAC Name(3R)-N-[[(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)[C@@H]1CCCOC1
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+/m1/s1
InChIKeyKEJYOQGQDGEPET-RDBSUJKOSA-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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Related Compounds

N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-3,4-dihydro-2H-pyran-5-carboxamide
CID 128973354
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide
CID 128974904
N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide
CID 128987759
(3S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide
CID 129336427
(3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide
CID 129343419
(3S)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]oxane-3-carboxamide
CID 129343420
2-(Cyclopropylmethyl)-4-(methoxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 131660207
(3aS,7S,7aS)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-7-carboxamide
CID 134689117
Oxolan-3-yl-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 86768296
[(3R)-oxolan-3-yl]-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95761170
[(3R)-oxolan-3-yl]-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95761171
[(3S)-oxolan-3-yl]-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 95761172

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide?
The IUPAC name of (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide (CID 129336428) is (3R)-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 (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide?
The canonical SMILES for (3R)-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)[C@@H]1CCCOC1.
What is the InChIKey of (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide?
The InChIKey is KEJYOQGQDGEPET-RDBSUJKOSA-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+/m1/s1.
What are the key properties of (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide?
(3R)-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 (3R)-N-[[(2S,4S)-4-fluoro-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxane-3-carboxamide is sourced from PubChem (CID 129336428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).