2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C20H23N5O2S2 — CID 24519850

IUPAC2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCOc1ccc(Cn2nnnc2SCC(=O)NCCSc2ccc(C)cc2)cc1
InChIInChI=1S/C20H23N5O2S2/c1-15-3-9-18(10-4-15)28-12-11-21-19(26)14-29-20-22-23-24-25(20)13-16-5-7-17(27-2)8-6-16/h3-10H,11-14H2,1-2H3,(H,21,26)
InChIKeyKCYWHRPWHGMYMZ-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.04
Rot. Bonds10

About 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 24519850) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID24519850
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCOc1ccc(Cn2nnnc2SCC(=O)NCCSc2ccc(C)cc2)cc1
InChIInChI=1S/C20H23N5O2S2/c1-15-3-9-18(10-4-15)28-12-11-21-19(26)14-29-20-22-23-24-25(20)13-16-5-7-17(27-2)8-6-16/h3-10H,11-14H2,1-2H3,(H,21,26)
InChIKeyKCYWHRPWHGMYMZ-UHFFFAOYSA-N
XLogP3.04
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.04
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

N-[(4-fluorophenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 27091861
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 55432169
4-chloro-N'-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 26387767
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 27137010
N-[2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylethyl]methanesulfonamide
CID 56803433
N-(2,5-dichlorophenyl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 55432186
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 55845969
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 51244716
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 46672088
2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 38841871
N-[2-(cyanomethylsulfanyl)phenyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylacetamide
CID 26387761
N-(4-acetylphenyl)-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanylpropanamide
CID 55482188

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 24519850) is 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is COc1ccc(Cn2nnnc2SCC(=O)NCCSc2ccc(C)cc2)cc1.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is KCYWHRPWHGMYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c1-15-3-9-18(10-4-15)28-12-11-21-19(26)14-29-20-22-23-24-25(20)13-16-5-7-17(27-2)8-6-16/h3-10H,11-14H2,1-2H3,(H,21,26).
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 429.57 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 24519850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).