2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide

C21H25N5OS — CID 8916923

IUPAC2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide
SMILESCCc1ccc(CN(C)C(=O)CSc2nnnn2-c2c(C)cccc2C)cc1
InChIInChI=1S/C21H25N5OS/c1-5-17-9-11-18(12-10-17)13-25(4)19(27)14-28-21-22-23-24-26(21)20-15(2)7-6-8-16(20)3/h6-12H,5,13-14H2,1-4H3
InChIKeyPVJBYMXKXNXVTN-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.59
Rot. Bonds7

About 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide

2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide (PubChem CID 8916923) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide
PubChem CID8916923
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide
SMILESCCc1ccc(CN(C)C(=O)CSc2nnnn2-c2c(C)cccc2C)cc1
InChIInChI=1S/C21H25N5OS/c1-5-17-9-11-18(12-10-17)13-25(4)19(27)14-28-21-22-23-24-26(21)20-15(2)7-6-8-16(20)3/h6-12H,5,13-14H2,1-4H3
InChIKeyPVJBYMXKXNXVTN-UHFFFAOYSA-N
XLogP3.59
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 7532918
N-[(4-ethylphenyl)methyl]-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8577219
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647359
N-methyl-N-[(4-methylphenyl)methyl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8659039
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-ethyl-N-(thiophen-2-ylmethyl)acetamide
CID 8916937
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8577235
N-(2,6-dimethylphenyl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449734
N-(cyclopenten-1-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 9380107
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 7660892
N-benzyl-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 18077306
5-[(4-bromophenyl)methylsulfanyl]-1-(2,6-dimethylphenyl)tetrazole
CID 598194
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 27916819

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide (CID 8916923) is 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide is CCc1ccc(CN(C)C(=O)CSc2nnnn2-c2c(C)cccc2C)cc1.
What is the InChIKey of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
The InChIKey is PVJBYMXKXNXVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-5-17-9-11-18(12-10-17)13-25(4)19(27)14-28-21-22-23-24-26(21)20-15(2)7-6-8-16(20)3/h6-12H,5,13-14H2,1-4H3.
What are the key properties of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide?
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide has a molecular weight of 395.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 8916923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).