2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide

C19H25N7OS — CID 17414298

IUPAC2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
SMILESCc1cc(C)n(CCCNC(=O)CSc2nnnn2-c2c(C)cccc2C)n1
InChIInChI=1S/C19H25N7OS/c1-13-7-5-8-14(2)18(13)26-19(21-23-24-26)28-12-17(27)20-9-6-10-25-16(4)11-15(3)22-25/h5,7-8,11H,6,9-10,12H2,1-4H3,(H,20,27)
InChIKeyDUYDBPJKKUZZNN-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.39
Rot. Bonds8

About 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide

2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide (PubChem CID 17414298) has the molecular formula C19H25N7OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
PubChem CID17414298
Molecular FormulaC19H25N7OS
Molecular Weight399.52 g/mol
Exact Mass399.18
IUPAC Name2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
SMILESCc1cc(C)n(CCCNC(=O)CSc2nnnn2-c2c(C)cccc2C)n1
InChIInChI=1S/C19H25N7OS/c1-13-7-5-8-14(2)18(13)26-19(21-23-24-26)28-12-17(27)20-9-6-10-25-16(4)11-15(3)22-25/h5,7-8,11H,6,9-10,12H2,1-4H3,(H,20,27)
InChIKeyDUYDBPJKKUZZNN-UHFFFAOYSA-N
XLogP2.39
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 7660892
N-[2-(3-chlorophenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8917136
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7660850
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1262807
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8916888
N-(2-phenylethyl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4211934
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 8797789
N-(1-adamantylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7661042
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(3-hydroxyphenyl)acetamide
CID 115603539
N-(4-acetylphenyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7660835
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 26650117
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 7660799

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
The IUPAC name of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide (CID 17414298) is 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide is Cc1cc(C)n(CCCNC(=O)CSc2nnnn2-c2c(C)cccc2C)n1.
What is the InChIKey of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
The InChIKey is DUYDBPJKKUZZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7OS/c1-13-7-5-8-14(2)18(13)26-19(21-23-24-26)28-12-17(27)20-9-6-10-25-16(4)11-15(3)22-25/h5,7-8,11H,6,9-10,12H2,1-4H3,(H,20,27).
What are the key properties of 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide?
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide has a molecular weight of 399.52 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 17414298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).