N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide

C20H21N5O2S — CID 7877856

IUPACN-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnnn2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C20H21N5O2S/c1-4-19(27)21-16-9-7-15(8-10-16)18(26)12-28-20-22-23-24-25(20)17-11-13(2)5-6-14(17)3/h5-11H,4,12H2,1-3H3,(H,21,27)
InChIKeyBFWUHSAJAPEYFI-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.60
Rot. Bonds7

About N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide

N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide (PubChem CID 7877856) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide
PubChem CID7877856
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(C(=O)CSc2nnnn2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C20H21N5O2S/c1-4-19(27)21-16-9-7-15(8-10-16)18(26)12-28-20-22-23-24-25(20)17-11-13(2)5-6-14(17)3/h5-11H,4,12H2,1-3H3,(H,21,27)
InChIKeyBFWUHSAJAPEYFI-UHFFFAOYSA-N
XLogP3.60
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 980798
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7877747
N-[4-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide
CID 7713643
4-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 3626261
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 4973936
4-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 8691758
N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide
CID 1455221
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 71692721
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylacetamide
CID 6491312
N-(4-acetylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2609128
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566921

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide?
The IUPAC name of N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide (CID 7877856) is N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide?
The canonical SMILES for N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide is CCC(=O)Nc1ccc(C(=O)CSc2nnnn2-c2cc(C)ccc2C)cc1.
What is the InChIKey of N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide?
The InChIKey is BFWUHSAJAPEYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-4-19(27)21-16-9-7-15(8-10-16)18(26)12-28-20-22-23-24-25(20)17-11-13(2)5-6-14(17)3/h5-11H,4,12H2,1-3H3,(H,21,27).
What are the key properties of N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide?
N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide has a molecular weight of 395.49 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide is sourced from PubChem (CID 7877856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).