(4S)-1-[2-(dimethylamino)ethyl]-4-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

C17H29N5O2 — CID 97455017

IUPAC(4S)-1-[2-(dimethylamino)ethyl]-4-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCN(C)CCN1C[C@@H](c2nc(CC3CCN(C)CC3)no2)CC1=O
InChIInChI=1S/C17H29N5O2/c1-20(2)8-9-22-12-14(11-16(22)23)17-18-15(19-24-17)10-13-4-6-21(3)7-5-13/h13-14H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyJMRCMFZZJHTCPK-AWEZNQCLSA-N
MW335.45 g/mol
LogP0.83
Rot. Bonds6

About (4S)-1-[2-(dimethylamino)ethyl]-4-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one

(4S)-1-[2-(dimethylamino)ethyl]-4-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (PubChem CID 97455017) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (4S)-1-[2-(dimethylamino)ethyl]-4-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[2-(dimethylamino)ethyl]-4-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
PubChem CID97455017
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name(4S)-1-[2-(dimethylamino)ethyl]-4-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
SMILESCN(C)CCN1C[C@@H](c2nc(CC3CCN(C)CC3)no2)CC1=O
InChIInChI=1S/C17H29N5O2/c1-20(2)8-9-22-12-14(11-16(22)23)17-18-15(19-24-17)10-13-4-6-21(3)7-5-13/h13-14H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyJMRCMFZZJHTCPK-AWEZNQCLSA-N
XLogP0.83
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(dimethylamino)ethyl]-4-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 72876155
(4R)-1-[2-(dimethylamino)ethyl]-4-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 97455337
4-[3-(cyclopentylmethyl)-1,2,4-oxadiazol-5-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 154759331
(5R)-1-(2-methoxyethyl)-5-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one
CID 97157056
4-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-1-[2-(dimethylamino)ethyl]pyrrolidin-2-one;hydrochloride
CID 120855663
4-[3-(cyclopentylmethyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 154759332
(5R)-1-[(4-chlorophenyl)methyl]-5-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one
CID 97133541
(5S)-1-[(3-fluorophenyl)methyl]-5-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one
CID 97110556
(5R)-1-[(2-fluorophenyl)methyl]-5-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one
CID 97118378
3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde
CID 115080068
(4S)-1-[2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]-2-oxoethyl]-4-phenylpyrrolidin-2-one
CID 97271353
5-cyclopropyl-3-(cyclopropylmethyl)-1,2,4-oxadiazole
CID 130718798

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-(dimethylamino)ethyl]-4-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-[2-(dimethylamino)ethyl]-4-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one (CID 97455017) is (4S)-1-[2-(dimethylamino)ethyl]-4-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-[2-(dimethylamino)ethyl]-4-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-[2-(dimethylamino)ethyl]-4-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is CN(C)CCN1C[C@@H](c2nc(CC3CCN(C)CC3)no2)CC1=O.
What is the InChIKey of (4S)-1-[2-(dimethylamino)ethyl]-4-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
The InChIKey is JMRCMFZZJHTCPK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-20(2)8-9-22-12-14(11-16(22)23)17-18-15(19-24-17)10-13-4-6-21(3)7-5-13/h13-14H,4-12H2,1-3H3/t14-/m0/s1.
What are the key properties of (4S)-1-[2-(dimethylamino)ethyl]-4-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one?
(4S)-1-[2-(dimethylamino)ethyl]-4-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one has a molecular weight of 335.45 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2-(dimethylamino)ethyl]-4-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 97455017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).