N-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide

C19H20BrN5OS — CID 16509704

IUPACN-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)N(C)Cc2ccccc2Br)c(C)c1
InChIInChI=1S/C19H20BrN5OS/c1-13-8-9-17(14(2)10-13)25-19(21-22-23-25)27-12-18(26)24(3)11-15-6-4-5-7-16(15)20/h4-10H,11-12H2,1-3H3
InChIKeyJXUPYISQVYBTEP-UHFFFAOYSA-N
MW446.37 g/mol
LogP3.79
Rot. Bonds6

About N-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide

N-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide (PubChem CID 16509704) has the molecular formula C19H20BrN5OS and a molecular weight of 446.37 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
PubChem CID16509704
Molecular FormulaC19H20BrN5OS
Molecular Weight446.37 g/mol
Exact Mass445.06
IUPAC NameN-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)N(C)Cc2ccccc2Br)c(C)c1
InChIInChI=1S/C19H20BrN5OS/c1-13-8-9-17(14(2)10-13)25-19(21-22-23-25)27-12-18(26)24(3)11-15-6-4-5-7-16(15)20/h4-10H,11-12H2,1-3H3
InChIKeyJXUPYISQVYBTEP-UHFFFAOYSA-N
XLogP3.79
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 40741981
N-(2-cyanoethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 7674233
N-[(2-bromophenyl)methyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 42069056
N-[2-(4-bromophenoxy)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 37284762
N-(cyanomethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 31099090
1-(3-bromophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7674908
N-[(4-ethylphenyl)methyl]-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8577219
N-[(2-bromophenyl)methyl]-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-methylacetamide
CID 24521893
5-[(2-chlorophenyl)methylsulfanyl]-1-(2,4-dimethylphenyl)tetrazole
CID 696926
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8577235
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 7532918
N'-[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 2485464

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide (CID 16509704) is N-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide is Cc1ccc(-n2nnnc2SCC(=O)N(C)Cc2ccccc2Br)c(C)c1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
The InChIKey is JXUPYISQVYBTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5OS/c1-13-8-9-17(14(2)10-13)25-19(21-22-23-25)27-12-18(26)24(3)11-15-6-4-5-7-16(15)20/h4-10H,11-12H2,1-3H3.
What are the key properties of N-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide?
N-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide has a molecular weight of 446.37 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 16509704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).