N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide

C21H22FN5OS — CID 8916913

IUPACN-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C21H22FN5OS/c1-14-6-5-7-15(2)20(14)27-21(23-24-25-27)29-13-19(28)26(17-10-11-17)12-16-8-3-4-9-18(16)22/h3-9,17H,10-13H2,1-2H3
InChIKeyAVZACMQUPJZYQH-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.70
Rot. Bonds7

About N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide

N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 8916913) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID8916913
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC NameN-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
SMILESCc1cccc(C)c1-n1nnnc1SCC(=O)N(Cc1ccccc1F)C1CC1
InChIInChI=1S/C21H22FN5OS/c1-14-6-5-7-15(2)20(14)27-21(23-24-25-27)29-13-19(28)26(17-10-11-17)12-16-8-3-4-9-18(16)22/h3-9,17H,10-13H2,1-2H3
InChIKeyAVZACMQUPJZYQH-UHFFFAOYSA-N
XLogP3.70
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8793064
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone
CID 7660845
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7532777
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]acetamide
CID 8628789
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807016
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8809756
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-phenylsulfanylacetamide
CID 78810506
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 7532918
N'-[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]-2-fluorobenzohydrazide
CID 7532167
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 8916923
1-(2,6-dimethylphenyl)-5-[2-(2-fluorophenyl)sulfanylethylsulfanyl]tetrazole
CID 7532915
1-(2,5-difluorophenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 17424140

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide (CID 8916913) is N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide is Cc1cccc(C)c1-n1nnnc1SCC(=O)N(Cc1ccccc1F)C1CC1.
What is the InChIKey of N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is AVZACMQUPJZYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-14-6-5-7-15(2)20(14)27-21(23-24-25-27)29-13-19(28)26(17-10-11-17)12-16-8-3-4-9-18(16)22/h3-9,17H,10-13H2,1-2H3.
What are the key properties of N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide?
N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 411.51 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 8916913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).