N-[2-(4-chlorophenyl)sulfanylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide

C20H22ClN5OS — CID 7630778

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
SMILESCC(C)c1ccc(-c2nnn(CC(=O)NCCSc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H22ClN5OS/c1-14(2)15-3-5-16(6-4-15)20-23-25-26(24-20)13-19(27)22-11-12-28-18-9-7-17(21)8-10-18/h3-10,14H,11-13H2,1-2H3,(H,22,27)
InChIKeyMXCWPPDVMSPZAJ-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.03
Rot. Bonds8

About N-[2-(4-chlorophenyl)sulfanylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide

N-[2-(4-chlorophenyl)sulfanylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide (PubChem CID 7630778) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
PubChem CID7630778
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
SMILESCC(C)c1ccc(-c2nnn(CC(=O)NCCSc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C20H22ClN5OS/c1-14(2)15-3-5-16(6-4-15)20-23-25-26(24-20)13-19(27)22-11-12-28-18-9-7-17(21)8-10-18/h3-10,14H,11-13H2,1-2H3,(H,22,27)
InChIKeyMXCWPPDVMSPZAJ-UHFFFAOYSA-N
XLogP4.03
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 2529123
N-(3-amino-2-methylpropyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 119997682
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 78834489
N-(propan-2-ylcarbamoyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 8025143
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2529149
N-(2-methylbutan-2-yl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 8643218
N-[(1R)-1-phenylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7589016
N-[2-(3-chlorophenyl)ethyl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 17478597
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 8850893
N-(3-ethoxypropylcarbamoyl)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide
CID 7589064
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 78866090
2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-(3-methylbutyl)acetamide
CID 856760

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide (CID 7630778) is N-[2-(4-chlorophenyl)sulfanylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide is CC(C)c1ccc(-c2nnn(CC(=O)NCCSc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide?
The InChIKey is MXCWPPDVMSPZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c1-14(2)15-3-5-16(6-4-15)20-23-25-26(24-20)13-19(27)22-11-12-28-18-9-7-17(21)8-10-18/h3-10,14H,11-13H2,1-2H3,(H,22,27).
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide has a molecular weight of 415.95 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 7630778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).