N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide

C20H21N5O2S — CID 1455221

IUPACN-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(-n2nnnc2SCC(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C20H21N5O2S/c1-4-19(27)21-15-6-5-7-16(11-15)25-20(22-23-24-25)28-12-18(26)17-10-13(2)8-9-14(17)3/h5-11H,4,12H2,1-3H3,(H,21,27)
InChIKeyVQZCXHQEHWDEMQ-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.60
Rot. Bonds7

About N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide

N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide (PubChem CID 1455221) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide
PubChem CID1455221
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC NameN-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(-n2nnnc2SCC(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C20H21N5O2S/c1-4-19(27)21-15-6-5-7-16(11-15)25-20(22-23-24-25)28-12-18(26)17-10-13(2)8-9-14(17)3/h5-11H,4,12H2,1-3H3,(H,21,27)
InChIKeyVQZCXHQEHWDEMQ-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

Analyze N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7534577
1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615658
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 853335
N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide
CID 7877856
N-(3-chlorophenyl)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16648706
N-[3-[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide
CID 1175654
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethylphenyl)ethanone
CID 1452307
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 46572572
1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
CID 863328
N-(3-chloro-4-methylphenyl)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 8858057
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 1455252
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 21178908

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide?
The IUPAC name of N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide (CID 1455221) is N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide.
What is the SMILES notation for N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide?
The canonical SMILES for N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide is CCC(=O)Nc1cccc(-n2nnnc2SCC(=O)c2cc(C)ccc2C)c1.
What is the InChIKey of N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide?
The InChIKey is VQZCXHQEHWDEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-4-19(27)21-15-6-5-7-16(11-15)25-20(22-23-24-25)28-12-18(26)17-10-13(2)8-9-14(17)3/h5-11H,4,12H2,1-3H3,(H,21,27).
What are the key properties of N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide?
N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]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-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide is sourced from PubChem (CID 1455221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).