N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C20H21F2N5O2S — CID 27941970

IUPACN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)NCCc2ccc(OC(F)F)cc2)c(C)c1
InChIInChI=1S/C20H21F2N5O2S/c1-13-3-8-17(14(2)11-13)27-20(24-25-26-27)30-12-18(28)23-10-9-15-4-6-16(7-5-15)29-19(21)22/h3-8,11,19H,9-10,12H2,1-2H3,(H,23,28)
InChIKeyKWAQVPNSIXFXIT-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.33
Rot. Bonds9

About N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 27941970) has the molecular formula C20H21F2N5O2S and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID27941970
Molecular FormulaC20H21F2N5O2S
Molecular Weight433.48 g/mol
Exact Mass433.14
IUPAC NameN-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)NCCc2ccc(OC(F)F)cc2)c(C)c1
InChIInChI=1S/C20H21F2N5O2S/c1-13-3-8-17(14(2)11-13)27-20(24-25-26-27)30-12-18(28)23-10-9-15-4-6-16(7-5-15)29-19(21)22/h3-8,11,19H,9-10,12H2,1-2H3,(H,23,28)
InChIKeyKWAQVPNSIXFXIT-UHFFFAOYSA-N
XLogP3.33
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 17412252
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 7613570
N-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7886326
2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-ethylacetamide
CID 8691768
N-(2-phenylethyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4211934
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 39760165
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234652
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7674000
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175500
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 42067738
3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid
CID 1291544
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 16509696

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 27941970) is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(-n2nnnc2SCC(=O)NCCc2ccc(OC(F)F)cc2)c(C)c1.
What is the InChIKey of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is KWAQVPNSIXFXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2S/c1-13-3-8-17(14(2)11-13)27-20(24-25-26-27)30-12-18(28)23-10-9-15-4-6-16(7-5-15)29-19(21)22/h3-8,11,19H,9-10,12H2,1-2H3,(H,23,28).
What are the key properties of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 433.48 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 27941970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).