(3S)-3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[(1S)-1-pyridin-3-ylethyl]pyrrolidine-2,5-dione

C18H21N3O2S — CID 98161563

IUPAC(3S)-3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[(1S)-1-pyridin-3-ylethyl]pyrrolidine-2,5-dione
SMILESCc1ccsc1CN(C)[C@H]1CC(=O)N([C@@H](C)c2cccnc2)C1=O
InChIInChI=1S/C18H21N3O2S/c1-12-6-8-24-16(12)11-20(3)15-9-17(22)21(18(15)23)13(2)14-5-4-7-19-10-14/h4-8,10,13,15H,9,11H2,1-3H3/t13-,15-/m0/s1
InChIKeySPQYUAZPKUTQBL-ZFWWWQNUSA-N
MW343.45 g/mol
LogP2.77
Rot. Bonds5

About (3S)-3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[(1S)-1-pyridin-3-ylethyl]pyrrolidine-2,5-dione

(3S)-3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[(1S)-1-pyridin-3-ylethyl]pyrrolidine-2,5-dione (PubChem CID 98161563) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is (3S)-3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[(1S)-1-pyridin-3-ylethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[(1S)-1-pyridin-3-ylethyl]pyrrolidine-2,5-dione
PubChem CID98161563
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name(3S)-3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[(1S)-1-pyridin-3-ylethyl]pyrrolidine-2,5-dione
SMILESCc1ccsc1CN(C)[C@H]1CC(=O)N([C@@H](C)c2cccnc2)C1=O
InChIInChI=1S/C18H21N3O2S/c1-12-6-8-24-16(12)11-20(3)15-9-17(22)21(18(15)23)13(2)14-5-4-7-19-10-14/h4-8,10,13,15H,9,11H2,1-3H3/t13-,15-/m0/s1
InChIKeySPQYUAZPKUTQBL-ZFWWWQNUSA-N
XLogP2.77
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(2-fluorophenyl)-3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]pyrrolidine-2,5-dione
CID 95934847
(1R)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-pyridin-3-ylpropan-1-amine
CID 95131581
4-chloro-1-(1-pyridin-3-ylethyl)pyrrolidin-2-one
CID 168686908
(3-methylthiophen-2-yl)-pyridin-3-ylmethanamine
CID 78973972
1-cyclopropyl-1-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-3-ylmethyl)urea
CID 119060069
N-[(3-methylthiophen-2-yl)-pyridin-3-ylmethyl]ethanamine
CID 78973953
1-(1-pyridin-3-ylethyl)piperazine-2,5-dione
CID 64956135
2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-phenylacetamide
CID 18135887
1-butan-2-yl-3-(pyridin-3-ylamino)pyrrolidine-2,5-dione
CID 43638129
1-methyl-3-[[(1S)-1-pyridin-3-ylethyl]amino]pyrrolidine-2,5-dione
CID 107358036
2-[1-(1-pyridin-3-ylethyl)imidazol-2-yl]-1,3-thiazole
CID 155913617
N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1-pyridin-3-ylethyl)pyrrolidin-3-amine
CID 75422459

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[(1S)-1-pyridin-3-ylethyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[(1S)-1-pyridin-3-ylethyl]pyrrolidine-2,5-dione (CID 98161563) is (3S)-3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[(1S)-1-pyridin-3-ylethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[(1S)-1-pyridin-3-ylethyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[(1S)-1-pyridin-3-ylethyl]pyrrolidine-2,5-dione is Cc1ccsc1CN(C)[C@H]1CC(=O)N([C@@H](C)c2cccnc2)C1=O.
What is the InChIKey of (3S)-3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[(1S)-1-pyridin-3-ylethyl]pyrrolidine-2,5-dione?
The InChIKey is SPQYUAZPKUTQBL-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12-6-8-24-16(12)11-20(3)15-9-17(22)21(18(15)23)13(2)14-5-4-7-19-10-14/h4-8,10,13,15H,9,11H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of (3S)-3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[(1S)-1-pyridin-3-ylethyl]pyrrolidine-2,5-dione?
(3S)-3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[(1S)-1-pyridin-3-ylethyl]pyrrolidine-2,5-dione has a molecular weight of 343.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[(1S)-1-pyridin-3-ylethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 98161563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).