N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide

C19H20FN5O3S — CID 46611991

IUPACN-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CSc2nnnn2-c2cccc(F)c2)c1
InChIInChI=1S/C19H20FN5O3S/c1-12(16-10-15(27-2)7-8-17(16)28-3)21-18(26)11-29-19-22-23-24-25(19)14-6-4-5-13(20)9-14/h4-10,12H,11H2,1-3H3,(H,21,26)
InChIKeyPPQRJZNIXZIEDJ-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.79
Rot. Bonds8

About N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide

N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 46611991) has the molecular formula C19H20FN5O3S and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID46611991
Molecular FormulaC19H20FN5O3S
Molecular Weight417.47 g/mol
Exact Mass417.13
IUPAC NameN-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(OC)c(C(C)NC(=O)CSc2nnnn2-c2cccc(F)c2)c1
InChIInChI=1S/C19H20FN5O3S/c1-12(16-10-15(27-2)7-8-17(16)28-3)21-18(26)11-29-19-22-23-24-25(19)14-6-4-5-13(20)9-14/h4-10,12H,11H2,1-3H3,(H,21,26)
InChIKeyPPQRJZNIXZIEDJ-UHFFFAOYSA-N
XLogP2.79
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46677059
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 55402478
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 46828934
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 43040807
2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-propylpropanamide
CID 17407700
N-(2,4-dimethoxyphenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16648829
1-(2,5-dimethoxyphenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 649108
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylbutyl]acetamide
CID 7563038
N-(1-naphthalen-1-ylethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 46797235
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 9478267
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 55426669
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 7462729

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide (CID 46611991) is N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccc(OC)c(C(C)NC(=O)CSc2nnnn2-c2cccc(F)c2)c1.
What is the InChIKey of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is PPQRJZNIXZIEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S/c1-12(16-10-15(27-2)7-8-17(16)28-3)21-18(26)11-29-19-22-23-24-25(19)14-6-4-5-13(20)9-14/h4-10,12H,11H2,1-3H3,(H,21,26).
What are the key properties of N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide?
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 417.47 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 46611991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).