(4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

C16H22N4O4S — CID 94149560

IUPAC(4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
SMILESCS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)CC1
InChIInChI=1S/C16H22N4O4S/c1-25(23,24)20-8-6-18(7-9-20)16(22)13-10-15(21)19(11-13)12-14-4-2-3-5-17-14/h2-5,13H,6-12H2,1H3/t13-/m0/s1
InChIKeyFWEAXJODVAUUOX-ZDUSSCGKSA-N
MW366.44 g/mol
LogP-0.47
Rot. Bonds4

About (4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

(4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one (PubChem CID 94149560) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is (4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
PubChem CID94149560
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name(4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
SMILESCS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)CC1
InChIInChI=1S/C16H22N4O4S/c1-25(23,24)20-8-6-18(7-9-20)16(22)13-10-15(21)19(11-13)12-14-4-2-3-5-17-14/h2-5,13H,6-12H2,1H3/t13-/m0/s1
InChIKeyFWEAXJODVAUUOX-ZDUSSCGKSA-N
XLogP-0.47
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-chlorophenyl)methyl]-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 42653481
(4S)-4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 95532445
4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 113183939
(4S)-4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 51940683
1-butyl-4-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]piperazin-2-one
CID 97207249
(4S)-4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 97153223
(4R)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 38474545
(4S)-4-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 97275458
3-methyl-8-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 97275577
(4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 97130441
1-(2-phenylethyl)-4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 51262946
(4R)-1-(pyridin-2-ylmethyl)-4-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 96783398

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one (CID 94149560) is (4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one is CS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)CC1.
What is the InChIKey of (4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
The InChIKey is FWEAXJODVAUUOX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-25(23,24)20-8-6-18(7-9-20)16(22)13-10-15(21)19(11-13)12-14-4-2-3-5-17-14/h2-5,13H,6-12H2,1H3/t13-/m0/s1.
What are the key properties of (4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one?
(4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one has a molecular weight of 366.44 g/mol, XLogP of -0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-methylsulfonylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 94149560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).