2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide

C20H22FN5OS — CID 46669878

IUPAC2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESCc1cccc(-n2nnnc2SCC(=O)N(C)C(C)c2ccc(F)cc2)c1C
InChIInChI=1S/C20H22FN5OS/c1-13-6-5-7-18(14(13)2)26-20(22-23-24-26)28-12-19(27)25(4)15(3)16-8-10-17(21)11-9-16/h5-11,15H,12H2,1-4H3
InChIKeyBLBCVLQZCHOJAK-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.73
Rot. Bonds6

About 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide (PubChem CID 46669878) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
PubChem CID46669878
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
SMILESCc1cccc(-n2nnnc2SCC(=O)N(C)C(C)c2ccc(F)cc2)c1C
InChIInChI=1S/C20H22FN5OS/c1-13-6-5-7-18(14(13)2)26-20(22-23-24-26)28-12-19(27)25(4)15(3)16-8-10-17(21)11-9-16/h5-11,15H,12H2,1-4H3
InChIKeyBLBCVLQZCHOJAK-UHFFFAOYSA-N
XLogP3.73
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzhydryl-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 26643650
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)-N-methylacetamide
CID 37285792
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 41299645
N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8798935
1-(4-bromophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 30967494
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8798833
1-(2,3-dimethylphenyl)-5-methylsulfanyltetrazole
CID 60519571
(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 8797844
[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl-trimethylsilane
CID 56529201
1-(2,6-dimethylmorpholin-4-yl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 84838453
N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41298299
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 46668807

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide (CID 46669878) is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide is Cc1cccc(-n2nnnc2SCC(=O)N(C)C(C)c2ccc(F)cc2)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
The InChIKey is BLBCVLQZCHOJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-13-6-5-7-18(14(13)2)26-20(22-23-24-26)28-12-19(27)25(4)15(3)16-8-10-17(21)11-9-16/h5-11,15H,12H2,1-4H3.
What are the key properties of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide?
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide has a molecular weight of 399.50 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 46669878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).