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

C20H22FN5OS — CID 8692883

IUPAC2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCN(Cc1cccc(F)c1)C(=O)CSc1nnnn1-c1cc(C)ccc1C
InChIInChI=1S/C20H22FN5OS/c1-4-25(12-16-6-5-7-17(21)11-16)19(27)13-28-20-22-23-24-26(20)18-10-14(2)8-9-15(18)3/h5-11H,4,12-13H2,1-3H3
InChIKeyPYNCJNPWGIUYHE-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.56
Rot. Bonds7

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

2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 8692883) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID8692883
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCN(Cc1cccc(F)c1)C(=O)CSc1nnnn1-c1cc(C)ccc1C
InChIInChI=1S/C20H22FN5OS/c1-4-25(12-16-6-5-7-17(21)11-16)19(27)13-28-20-22-23-24-26(20)18-10-14(2)8-9-15(18)3/h5-11H,4,12-13H2,1-3H3
InChIKeyPYNCJNPWGIUYHE-UHFFFAOYSA-N
XLogP3.56
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 8860215
N-ethyl-N-[(3-fluorophenyl)methyl]-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 60563776
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 18140830
N-[(4-methylphenyl)methyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 8577215
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 980798
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 27953629
N-ethyl-N-[(3-fluorophenyl)methyl]-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34705729
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7877747
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
CID 8916937
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8577236
2-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9317159

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide (CID 8692883) is 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide is CCN(Cc1cccc(F)c1)C(=O)CSc1nnnn1-c1cc(C)ccc1C.
What is the InChIKey of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is PYNCJNPWGIUYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-4-25(12-16-6-5-7-17(21)11-16)19(27)13-28-20-22-23-24-26(20)18-10-14(2)8-9-15(18)3/h5-11H,4,12-13H2,1-3H3.
What are the key properties of 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide?
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 399.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 8692883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).