N-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C20H20BrN5O3S — CID 2445984

IUPACN-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(Cn1nnc(-c2ccccc2Br)n1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H20BrN5O3S/c21-18-9-5-4-8-17(18)20-22-24-26(23-20)13-19(27)25(12-15-6-2-1-3-7-15)16-10-11-30(28,29)14-16/h1-9,16H,10-14H2/t16-/m1/s1
InChIKeyAAJVQBOCLJBIKS-MRXNPFEDSA-N
MW490.38 g/mol
LogP2.32
Rot. Bonds6

About N-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

N-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 2445984) has the molecular formula C20H20BrN5O3S and a molecular weight of 490.38 g/mol. Its IUPAC name is N-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID2445984
Molecular FormulaC20H20BrN5O3S
Molecular Weight490.38 g/mol
Exact Mass489.05
IUPAC NameN-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(Cn1nnc(-c2ccccc2Br)n1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H20BrN5O3S/c21-18-9-5-4-8-17(18)20-22-24-26(23-20)13-19(27)25(12-15-6-2-1-3-7-15)16-10-11-30(28,29)14-16/h1-9,16H,10-14H2/t16-/m1/s1
InChIKeyAAJVQBOCLJBIKS-MRXNPFEDSA-N
XLogP2.32
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40973100
2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7963737
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7702610
N-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-ethylacetamide
CID 8794570
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2569152
N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 7602054
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 17437820
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 7118821
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41083335
N-benzyl-2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 9373620
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
CID 108946063

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 2445984) is N-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is O=C(Cn1nnc(-c2ccccc2Br)n1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is AAJVQBOCLJBIKS-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20BrN5O3S/c21-18-9-5-4-8-17(18)20-22-24-26(23-20)13-19(27)25(12-15-6-2-1-3-7-15)16-10-11-30(28,29)14-16/h1-9,16H,10-14H2/t16-/m1/s1.
What are the key properties of N-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
N-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 490.38 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-(2-bromophenyl)tetrazol-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 2445984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).