(2S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide

C17H26FN3O2S — CID 129336101

IUPAC(2S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
SMILESCN1CCO[C@H](C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cccs2)C1
InChIInChI=1S/C17H26FN3O2S/c1-19-5-6-23-16(12-19)17(22)20(2)10-14-8-13(18)9-21(14)11-15-4-3-7-24-15/h3-4,7,13-14,16H,5-6,8-12H2,1-2H3/t13-,14-,16-/m0/s1
InChIKeyJPMGXILLHFPJJP-DZKIICNBSA-N
MW355.48 g/mol
LogP1.45
Rot. Bonds5

About (2S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide

(2S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide (PubChem CID 129336101) has the molecular formula C17H26FN3O2S and a molecular weight of 355.48 g/mol. Its IUPAC name is (2S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
PubChem CID129336101
Molecular FormulaC17H26FN3O2S
Molecular Weight355.48 g/mol
Exact Mass355.17
IUPAC Name(2S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
SMILESCN1CCO[C@H](C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cccs2)C1
InChIInChI=1S/C17H26FN3O2S/c1-19-5-6-23-16(12-19)17(22)20(2)10-14-8-13(18)9-21(14)11-15-4-3-7-24-15/h3-4,7,13-14,16H,5-6,8-12H2,1-2H3/t13-,14-,16-/m0/s1
InChIKeyJPMGXILLHFPJJP-DZKIICNBSA-N
XLogP1.45
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(Morpholinocarbonyl)-1-(2-thienylmethyl)-2-pyrrolidinone
CID 4639573
(4aS,7aR)-5-(2-methoxyacetyl)-3-propyl-1-(thiophen-2-ylmethyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156440
1-[(4-Isopropyl-2-morpholinyl)acetyl]-4-(2-thienylmethyl)-1,4-diazepane
CID 70744449
N-methyl-2-morpholin-4-yl-N-(2-propan-2-yloxyethyl)-2-thiophen-2-ylethanamine
CID 71932902
1-[2-[Methyl-(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]ethyl]pyrrolidin-2-one
CID 72142297
(4aR,7aR)-4-(cyclopropylmethyl)-6-(thiophen-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97377348
[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone
CID 97508947
N-{[(3S,4R)-3-(dimethylamino)-1-(2-thienylmethyl)hexahydro-4-pyridinyl]methyl}-2-methoxyacetamide
CID 91920972
N-methoxy-N-methyl-(S)-5-oxo-4-thenyl-3-morpholinecarboxamide
CID 97040893
(4aS,9aS)-4-propan-2-yl-7-(thiophen-2-ylmethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134809889
2-(3-Methylmorpholin-4-yl)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 45813874
2-morpholin-4-yl-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 93605481

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide?
The IUPAC name of (2S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide (CID 129336101) is (2S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide?
The canonical SMILES for (2S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide is CN1CCO[C@H](C(=O)N(C)C[C@@H]2C[C@H](F)CN2Cc2cccs2)C1.
What is the InChIKey of (2S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide?
The InChIKey is JPMGXILLHFPJJP-DZKIICNBSA-N. The full InChI is InChI=1S/C17H26FN3O2S/c1-19-5-6-23-16(12-19)17(22)20(2)10-14-8-13(18)9-21(14)11-15-4-3-7-24-15/h3-4,7,13-14,16H,5-6,8-12H2,1-2H3/t13-,14-,16-/m0/s1.
What are the key properties of (2S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide?
(2S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide has a molecular weight of 355.48 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide is sourced from PubChem (CID 129336101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).