3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide

C22H25N5OS — CID 67806254

IUPAC3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide
SMILESCCCCCc1ccc(C=CC(=O)Nc2ccccc2SCc2nn[nH]n2)cc1
InChIInChI=1S/C22H25N5OS/c1-2-3-4-7-17-10-12-18(13-11-17)14-15-22(28)23-19-8-5-6-9-20(19)29-16-21-24-26-27-25-21/h5-6,8-15H,2-4,7,16H2,1H3,(H,23,28)(H,24,25,26,27)
InChIKeyWFVGLPWBRKUGGY-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.88
Rot. Bonds10

About 3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide

3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 67806254) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide
PubChem CID67806254
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide
SMILESCCCCCc1ccc(C=CC(=O)Nc2ccccc2SCc2nn[nH]n2)cc1
InChIInChI=1S/C22H25N5OS/c1-2-3-4-7-17-10-12-18(13-11-17)14-15-22(28)23-19-8-5-6-9-20(19)29-16-21-24-26-27-25-21/h5-6,8-15H,2-4,7,16H2,1H3,(H,23,28)(H,24,25,26,27)
InChIKeyWFVGLPWBRKUGGY-UHFFFAOYSA-N
XLogP4.88
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide 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

4-[2-[[(E)-3-(3-methyl-4-pentylphenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoic acid
CID 19378696
(E)-N-(2-ethylsulfanylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 30377596
3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 4798657
2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid
CID 11573155
4,5-difluoro-2-[3-(4-pentylphenyl)prop-2-enoylamino]benzoic acid
CID 175283842
3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164614216
N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4090425
N-(2-ethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1376965
(E)-N-[3-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-3-(4-pentylphenyl)prop-2-enamide
CID 15087007
N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide chloride
CID 71296942
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
(E)-N-(2-bromo-4-butylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 53267822

Frequently Asked Questions

What is the IUPAC name of 3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of 3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide (CID 67806254) is 3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide is CCCCCc1ccc(C=CC(=O)Nc2ccccc2SCc2nn[nH]n2)cc1.
What is the InChIKey of 3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is WFVGLPWBRKUGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-2-3-4-7-17-10-12-18(13-11-17)14-15-22(28)23-19-8-5-6-9-20(19)29-16-21-24-26-27-25-21/h5-6,8-15H,2-4,7,16H2,1H3,(H,23,28)(H,24,25,26,27).
What are the key properties of 3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide?
3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 407.54 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pentylphenyl)-N-[2-(2H-tetrazol-5-ylmethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 67806254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).