(3S)-1-(2-methylphenyl)-3-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione

C21H22N6O2S — CID 92823129

IUPAC(3S)-1-(2-methylphenyl)-3-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione
SMILESCc1ccccc1N1C(=O)C[C@H](N2CCC(n3nnc(-c4cccs4)n3)CC2)C1=O
InChIInChI=1S/C21H22N6O2S/c1-14-5-2-3-6-16(14)26-19(28)13-17(21(26)29)25-10-8-15(9-11-25)27-23-20(22-24-27)18-7-4-12-30-18/h2-7,12,15,17H,8-11,13H2,1H3/t17-/m0/s1
InChIKeyZKYOKAHZFHGYDJ-KRWDZBQOSA-N
MW422.51 g/mol
LogP2.68
Rot. Bonds4

About (3S)-1-(2-methylphenyl)-3-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione

(3S)-1-(2-methylphenyl)-3-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione (PubChem CID 92823129) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is (3S)-1-(2-methylphenyl)-3-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2-methylphenyl)-3-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione
PubChem CID92823129
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name(3S)-1-(2-methylphenyl)-3-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione
SMILESCc1ccccc1N1C(=O)C[C@H](N2CCC(n3nnc(-c4cccs4)n3)CC2)C1=O
InChIInChI=1S/C21H22N6O2S/c1-14-5-2-3-6-16(14)26-19(28)13-17(21(26)29)25-10-8-15(9-11-25)27-23-20(22-24-27)18-7-4-12-30-18/h2-7,12,15,17H,8-11,13H2,1H3/t17-/m0/s1
InChIKeyZKYOKAHZFHGYDJ-KRWDZBQOSA-N
XLogP2.68
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Ethyl-phenyl)-2-(5-thiophen-2-yl-tetrazol-2-yl)-acetamide
CID 646110
Thiophene-2-carboxylic acid (2-{2-[2-oxo-2-(4-phenyl-piperazin-1-yl)-ethyl]-2H-tetrazol-5-yl}-phenyl)-amide
CID 648232
1-(5,6-Dihydrobenzo[b][1]benzazepin-11-yl)-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
CID 1175396
(2S)-N-benzyl-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide
CID 1143712
(2R)-N-benzyl-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide
CID 1143714
(2S)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide
CID 1144106
(2R)-N-[(4-fluorophenyl)methyl]-2-[N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]-2-(trifluoromethyl)anilino]butanamide
CID 1144107
(2S)-N-[(4-fluorophenyl)methyl]-2-(3-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide
CID 1144113
(2R)-N-[(4-fluorophenyl)methyl]-2-(3-fluoro-N-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]anilino)butanamide
CID 1144114
N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-thiophen-2-ylacetamide
CID 3179193
N-cyclopentyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-2-methylanilino)-2-thiophen-2-ylacetamide
CID 3180409
N-[2-(tert-butylamino)-2-oxoethyl]-2-(5-thiophen-2-yltetrazol-2-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3190059

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methylphenyl)-3-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(2-methylphenyl)-3-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione (CID 92823129) is (3S)-1-(2-methylphenyl)-3-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(2-methylphenyl)-3-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(2-methylphenyl)-3-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione is Cc1ccccc1N1C(=O)C[C@H](N2CCC(n3nnc(-c4cccs4)n3)CC2)C1=O.
What is the InChIKey of (3S)-1-(2-methylphenyl)-3-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is ZKYOKAHZFHGYDJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-14-5-2-3-6-16(14)26-19(28)13-17(21(26)29)25-10-8-15(9-11-25)27-23-20(22-24-27)18-7-4-12-30-18/h2-7,12,15,17H,8-11,13H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-1-(2-methylphenyl)-3-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(2-methylphenyl)-3-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 422.51 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methylphenyl)-3-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 92823129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).