2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide

C18H26N6O2S — CID 55572394

IUPAC2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide
SMILESCCCCCC(C)NC(=O)CSc1nnnn1-c1cccc(NC(C)=O)c1
InChIInChI=1S/C18H26N6O2S/c1-4-5-6-8-13(2)19-17(26)12-27-18-21-22-23-24(18)16-10-7-9-15(11-16)20-14(3)25/h7,9-11,13H,4-6,8,12H2,1-3H3,(H,19,26)(H,20,25)
InChIKeyHDRPARXCUVNODH-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.80
Rot. Bonds10

About 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide

2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide (PubChem CID 55572394) has the molecular formula C18H26N6O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide.

Molecular Properties

Compound Name2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide
PubChem CID55572394
Molecular FormulaC18H26N6O2S
Molecular Weight390.51 g/mol
Exact Mass390.18
IUPAC Name2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide
SMILESCCCCCC(C)NC(=O)CSc1nnnn1-c1cccc(NC(C)=O)c1
InChIInChI=1S/C18H26N6O2S/c1-4-5-6-8-13(2)19-17(26)12-27-18-21-22-23-24(18)16-10-7-9-15(11-16)20-14(3)25/h7,9-11,13H,4-6,8,12H2,1-3H3,(H,19,26)(H,20,25)
InChIKeyHDRPARXCUVNODH-UHFFFAOYSA-N
XLogP2.80
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-(3-methylbutylsulfanyl)tetrazol-1-yl]phenyl]acetamide
CID 38842731
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 55571388
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 46572506
N-butan-2-yl-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 46677048
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 46572572
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 1455252
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-6-methylheptan-2-yl]acetamide
CID 9073912
N-(6-methylheptan-2-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 55398072
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)propanamide
CID 46572745
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 55571943
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2696351
N-[3-[5-(2-phenoxyethylsulfanyl)tetrazol-1-yl]phenyl]acetamide
CID 46572679

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide?
The IUPAC name of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide (CID 55572394) is 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide.
What is the SMILES notation for 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide?
The canonical SMILES for 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide is CCCCCC(C)NC(=O)CSc1nnnn1-c1cccc(NC(C)=O)c1.
What is the InChIKey of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide?
The InChIKey is HDRPARXCUVNODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2S/c1-4-5-6-8-13(2)19-17(26)12-27-18-21-22-23-24(18)16-10-7-9-15(11-16)20-14(3)25/h7,9-11,13H,4-6,8,12H2,1-3H3,(H,19,26)(H,20,25).
What are the key properties of 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide?
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide has a molecular weight of 390.51 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-heptan-2-ylacetamide is sourced from PubChem (CID 55572394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).