2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide

C20H22FN5O2S — CID 46677059

IUPAC2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
SMILESCOc1ccc(C(NC(=O)CSc2nnnn2-c2cccc(F)c2)C(C)C)cc1
InChIInChI=1S/C20H22FN5O2S/c1-13(2)19(14-7-9-17(28-3)10-8-14)22-18(27)12-29-20-23-24-25-26(20)16-6-4-5-15(21)11-16/h4-11,13,19H,12H2,1-3H3,(H,22,27)
InChIKeyHSHQSMSYSKTKCS-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.42
Rot. Bonds8

About 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide

2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide (PubChem CID 46677059) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
PubChem CID46677059
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
SMILESCOc1ccc(C(NC(=O)CSc2nnnn2-c2cccc(F)c2)C(C)C)cc1
InChIInChI=1S/C20H22FN5O2S/c1-13(2)19(14-7-9-17(28-3)10-8-14)22-18(27)12-29-20-23-24-25-26(20)16-6-4-5-15(21)11-16/h4-11,13,19H,12H2,1-3H3,(H,22,27)
InChIKeyHSHQSMSYSKTKCS-UHFFFAOYSA-N
XLogP3.42
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8682684
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 46611991
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 46672088
2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-propylpropanamide
CID 17407700
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylbutyl]acetamide
CID 7563038
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 42884380
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2696351
propan-2-yl 4-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 7563027
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methylheptan-2-yl)acetamide
CID 51214971
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 51287408
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 16539106
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 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide?
The IUPAC name of 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide (CID 46677059) is 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide.
What is the SMILES notation for 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide?
The canonical SMILES for 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide is COc1ccc(C(NC(=O)CSc2nnnn2-c2cccc(F)c2)C(C)C)cc1.
What is the InChIKey of 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide?
The InChIKey is HSHQSMSYSKTKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-13(2)19(14-7-9-17(28-3)10-8-14)22-18(27)12-29-20-23-24-25-26(20)16-6-4-5-15(21)11-16/h4-11,13,19H,12H2,1-3H3,(H,22,27).
What are the key properties of 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide?
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide has a molecular weight of 415.49 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide is sourced from PubChem (CID 46677059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).