1-(2-bromophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2-oxopyrrolidine-3-carboxamide

C19H17BrN6O2S — CID 55789095

IUPAC1-(2-bromophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2-oxopyrrolidine-3-carboxamide
SMILESCSc1nnnn1-c1cccc(NC(=O)C2CCN(c3ccccc3Br)C2=O)c1
InChIInChI=1S/C19H17BrN6O2S/c1-29-19-22-23-24-26(19)13-6-4-5-12(11-13)21-17(27)14-9-10-25(18(14)28)16-8-3-2-7-15(16)20/h2-8,11,14H,9-10H2,1H3,(H,21,27)
InChIKeyBQCKECOJSPWEPX-UHFFFAOYSA-N
MW473.36 g/mol
LogP3.14
Rot. Bonds5

About 1-(2-bromophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2-oxopyrrolidine-3-carboxamide

1-(2-bromophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 55789095) has the molecular formula C19H17BrN6O2S and a molecular weight of 473.36 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2-oxopyrrolidine-3-carboxamide
PubChem CID55789095
Molecular FormulaC19H17BrN6O2S
Molecular Weight473.36 g/mol
Exact Mass472.03
IUPAC Name1-(2-bromophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2-oxopyrrolidine-3-carboxamide
SMILESCSc1nnnn1-c1cccc(NC(=O)C2CCN(c3ccccc3Br)C2=O)c1
InChIInChI=1S/C19H17BrN6O2S/c1-29-19-22-23-24-26(19)13-6-4-5-12(11-13)21-17(27)14-9-10-25(18(14)28)16-8-3-2-7-15(16)20/h2-8,11,14H,9-10H2,1H3,(H,21,27)
InChIKeyBQCKECOJSPWEPX-UHFFFAOYSA-N
XLogP3.14
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)-N-(4-carbamoyl-3-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 56517734
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679670
1-(2-bromophenyl)-2-oxo-N-(4-propylphenyl)pyrrolidine-3-carboxamide
CID 112834285
4-benzamido-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]piperidine-1-carboxamide
CID 47033942
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 51078036
5-bromo-2-chloro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 39126999
2-bromo-5-methoxy-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 39127304
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1-phenylcyclobutane-1-carboxamide
CID 134034450
4-iodo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679629
2-(2-chlorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]acetamide
CID 38681198
4-bromo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-3-nitrobenzamide
CID 39127432
(3R)-N-(3-fluorophenyl)-2-oxo-1-(2-pyrrol-1-ylphenyl)pyrrolidine-3-carboxamide
CID 93330677

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-bromophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2-oxopyrrolidine-3-carboxamide (CID 55789095) is 1-(2-bromophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-bromophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-bromophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2-oxopyrrolidine-3-carboxamide is CSc1nnnn1-c1cccc(NC(=O)C2CCN(c3ccccc3Br)C2=O)c1.
What is the InChIKey of 1-(2-bromophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is BQCKECOJSPWEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN6O2S/c1-29-19-22-23-24-26(19)13-6-4-5-12(11-13)21-17(27)14-9-10-25(18(14)28)16-8-3-2-7-15(16)20/h2-8,11,14H,9-10H2,1H3,(H,21,27).
What are the key properties of 1-(2-bromophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2-oxopyrrolidine-3-carboxamide?
1-(2-bromophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 473.36 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55789095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).