N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

C15H20FN3O2S — CID 120505485

IUPACN-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESC[C@@H](CN)NC(=O)C1CSC(Cc2ccccc2F)C(=O)N1
InChIInChI=1S/C15H20FN3O2S/c1-9(7-17)18-14(20)12-8-22-13(15(21)19-12)6-10-4-2-3-5-11(10)16/h2-5,9,12-13H,6-8,17H2,1H3,(H,18,20)(H,19,21)/t9-,12?,13?/m0/s1
InChIKeyPRQJQPVIJPCRFJ-ALXWSUNGSA-N
MW325.41 g/mol
LogP0.43
Rot. Bonds5

About N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide

N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 120505485) has the molecular formula C15H20FN3O2S and a molecular weight of 325.41 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID120505485
Molecular FormulaC15H20FN3O2S
Molecular Weight325.41 g/mol
Exact Mass325.13
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
SMILESC[C@@H](CN)NC(=O)C1CSC(Cc2ccccc2F)C(=O)N1
InChIInChI=1S/C15H20FN3O2S/c1-9(7-17)18-14(20)12-8-22-13(15(21)19-12)6-10-4-2-3-5-11(10)16/h2-5,9,12-13H,6-8,17H2,1H3,(H,18,20)(H,19,21)/t9-,12?,13?/m0/s1
InChIKeyPRQJQPVIJPCRFJ-ALXWSUNGSA-N
XLogP0.43
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2-fluorophenyl)methyl]-N-(1-hydroxypropan-2-yl)-5-oxothiomorpholine-3-carboxamide
CID 78856877
(3S,6S)-N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 100850418
(3S,6R)-6-[(2-fluorophenyl)methyl]-N-methoxy-5-oxothiomorpholine-3-carboxamide
CID 94014377
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)thiomorpholine-3-carboxamide
CID 52536128
6-[(2-fluorophenyl)methyl]-5-oxo-N-phenylmethoxythiomorpholine-3-carboxamide
CID 42946181
(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(3-methoxypropyl)-5-oxothiomorpholine-3-carboxamide
CID 36741881
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-(2-thiophen-2-ylethyl)thiomorpholine-3-carboxamide
CID 39975151
6-[(2-fluorophenyl)methyl]-5-oxo-N-(pyrrolidin-2-ylmethyl)thiomorpholine-3-carboxamide;hydrochloride
CID 119509884
(3R,6R)-6-[(2-fluorophenyl)methyl]-N-(1-methylpyrazol-4-yl)-5-oxothiomorpholine-3-carboxamide
CID 32608934
6-[(2-fluorophenyl)methyl]-5-oxo-N-(2-piperazin-1-ylethyl)thiomorpholine-3-carboxamide
CID 119444906
(3R,6S)-6-[(2-fluorophenyl)methyl]-5-oxo-N-quinolin-2-ylthiomorpholine-3-carboxamide
CID 94636001
5-(4-aminopiperidine-1-carbonyl)-2-[(2-fluorophenyl)methyl]thiomorpholin-3-one;hydrochloride
CID 119372916

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide (CID 120505485) is N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is C[C@@H](CN)NC(=O)C1CSC(Cc2ccccc2F)C(=O)N1.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is PRQJQPVIJPCRFJ-ALXWSUNGSA-N. The full InChI is InChI=1S/C15H20FN3O2S/c1-9(7-17)18-14(20)12-8-22-13(15(21)19-12)6-10-4-2-3-5-11(10)16/h2-5,9,12-13H,6-8,17H2,1H3,(H,18,20)(H,19,21)/t9-,12?,13?/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide?
N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 325.41 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 120505485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).