[(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone

C15H21N3OS — CID 72949229

IUPAC[(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
SMILESO=C([C@@H]1C[C@H](Nc2ccccc2)CN1)N1CCSCC1
InChIInChI=1S/C15H21N3OS/c19-15(18-6-8-20-9-7-18)14-10-13(11-16-14)17-12-4-2-1-3-5-12/h1-5,13-14,16-17H,6-11H2/t13-,14-/m0/s1
InChIKeyJUYSHDACZBFPID-KBPBESRZSA-N
MW291.42 g/mol
LogP1.40
Rot. Bonds3

About [(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone

[(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone (PubChem CID 72949229) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is [(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
PubChem CID72949229
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name[(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
SMILESO=C([C@@H]1C[C@H](Nc2ccccc2)CN1)N1CCSCC1
InChIInChI=1S/C15H21N3OS/c19-15(18-6-8-20-9-7-18)14-10-13(11-16-14)17-12-4-2-1-3-5-12/h1-5,13-14,16-17H,6-11H2/t13-,14-/m0/s1
InChIKeyJUYSHDACZBFPID-KBPBESRZSA-N
XLogP1.40
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

thiomorpholin-4-yl-[(2S,4S)-4-[4-(trifluoromethyl)anilino]pyrrolidin-2-yl]methanone
CID 72949233
[(2S,4S)-4-(4-aminoanilino)pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67507092
[(2S,4S)-4-[4-(4-chloroanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67507555
(2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 67506790
N-[[(5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 59681850
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]benzamide
CID 11659739
2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione
CID 22028905
phenyl N-[[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]carbamate
CID 69240790
N-phenyl-2-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]acetamide
CID 110741454
[(2S,4S)-4-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone
CID 141413532
[(2S,4S)-4-[4-(N-methylanilino)piperidin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 67507419
2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 22028904

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone (CID 72949229) is [(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone is O=C([C@@H]1C[C@H](Nc2ccccc2)CN1)N1CCSCC1.
What is the InChIKey of [(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is JUYSHDACZBFPID-KBPBESRZSA-N. The full InChI is InChI=1S/C15H21N3OS/c19-15(18-6-8-20-9-7-18)14-10-13(11-16-14)17-12-4-2-1-3-5-12/h1-5,13-14,16-17H,6-11H2/t13-,14-/m0/s1.
What are the key properties of [(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone?
[(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 291.42 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-anilinopyrrolidin-2-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 72949229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).