N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide

C17H23N3O3S — CID 124846611

IUPACN-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide
SMILESO=C(COc1ccccc1)N1CC[C@H](NC(=O)N2CCSCC2)C1
InChIInChI=1S/C17H23N3O3S/c21-16(13-23-15-4-2-1-3-5-15)20-7-6-14(12-20)18-17(22)19-8-10-24-11-9-19/h1-5,14H,6-13H2,(H,18,22)/t14-/m0/s1
InChIKeyJAWZDDUEDWYGSB-AWEZNQCLSA-N
MW349.46 g/mol
LogP1.42
Rot. Bonds4

About N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide

N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide (PubChem CID 124846611) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide
PubChem CID124846611
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC NameN-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide
SMILESO=C(COc1ccccc1)N1CC[C@H](NC(=O)N2CCSCC2)C1
InChIInChI=1S/C17H23N3O3S/c21-16(13-23-15-4-2-1-3-5-15)20-7-6-14(12-20)18-17(22)19-8-10-24-11-9-19/h1-5,14H,6-13H2,(H,18,22)/t14-/m0/s1
InChIKeyJAWZDDUEDWYGSB-AWEZNQCLSA-N
XLogP1.42
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(hydroxymethyl)-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 124743744
N-[2-oxo-2-[[(3R)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]amino]ethyl]cyclopentanecarboxamide
CID 100747142
(2S,3R)-3-methyl-N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 124861312
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
2-(4-aminophenoxy)-1-(1,4-thiazepan-4-yl)ethanone
CID 61418710
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 62069426
1-[3-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-1-yl]-2-phenoxyethanone
CID 167912396
2-(4-ethoxyphenoxy)-N-[1-(2-phenoxyacetyl)piperidin-4-yl]acetamide
CID 108556308
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
tert-butyl (3R)-3-[(2-phenoxyacetyl)amino]pyrrolidine-1-carboxylate
CID 96510561
1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 56504074
1-(3-anilinopyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 56503572

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide (CID 124846611) is N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide is O=C(COc1ccccc1)N1CC[C@H](NC(=O)N2CCSCC2)C1.
What is the InChIKey of N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide?
The InChIKey is JAWZDDUEDWYGSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O3S/c21-16(13-23-15-4-2-1-3-5-15)20-7-6-14(12-20)18-17(22)19-8-10-24-11-9-19/h1-5,14H,6-13H2,(H,18,22)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide?
N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2-phenoxyacetyl)pyrrolidin-3-yl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 124846611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).