17-(2,3-dihydro-1H-tetrazol-5-yl)-N-(4-oxopentylsulfanyl)heptadecanamide

C23H45N5O2S — CID 118327229

IUPAC17-(2,3-dihydro-1H-tetrazol-5-yl)-N-(4-oxopentylsulfanyl)heptadecanamide
SMILESCC(=O)CCCSNC(=O)CCCCCCCCCCCCCCCCC1=NNNN1
InChIInChI=1S/C23H45N5O2S/c1-21(29)17-16-20-31-26-23(30)19-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-22-24-27-28-25-22/h27-28H,2-20H2,1H3,(H,24,25)(H,26,30)
InChIKeyIRJNLEFJZFIAHH-UHFFFAOYSA-N
MW455.71 g/mol
LogP5.29
Rot. Bonds22

About 17-(2,3-dihydro-1H-tetrazol-5-yl)-N-(4-oxopentylsulfanyl)heptadecanamide

17-(2,3-dihydro-1H-tetrazol-5-yl)-N-(4-oxopentylsulfanyl)heptadecanamide (PubChem CID 118327229) has the molecular formula C23H45N5O2S and a molecular weight of 455.71 g/mol. Its IUPAC name is 17-(2,3-dihydro-1H-tetrazol-5-yl)-N-(4-oxopentylsulfanyl)heptadecanamide.

Molecular Properties

Compound Name17-(2,3-dihydro-1H-tetrazol-5-yl)-N-(4-oxopentylsulfanyl)heptadecanamide
PubChem CID118327229
Molecular FormulaC23H45N5O2S
Molecular Weight455.71 g/mol
Exact Mass455.33
IUPAC Name17-(2,3-dihydro-1H-tetrazol-5-yl)-N-(4-oxopentylsulfanyl)heptadecanamide
SMILESCC(=O)CCCSNC(=O)CCCCCCCCCCCCCCCCC1=NNNN1
InChIInChI=1S/C23H45N5O2S/c1-21(29)17-16-20-31-26-23(30)19-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-22-24-27-28-25-22/h27-28H,2-20H2,1H3,(H,24,25)(H,26,30)
InChIKeyIRJNLEFJZFIAHH-UHFFFAOYSA-N
XLogP5.29
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.71
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 17-(2,3-dihydro-1H-tetrazol-5-yl)-N-(4-oxopentylsulfanyl)heptadecanamide?
The IUPAC name of 17-(2,3-dihydro-1H-tetrazol-5-yl)-N-(4-oxopentylsulfanyl)heptadecanamide (CID 118327229) is 17-(2,3-dihydro-1H-tetrazol-5-yl)-N-(4-oxopentylsulfanyl)heptadecanamide.
What is the SMILES notation for 17-(2,3-dihydro-1H-tetrazol-5-yl)-N-(4-oxopentylsulfanyl)heptadecanamide?
The canonical SMILES for 17-(2,3-dihydro-1H-tetrazol-5-yl)-N-(4-oxopentylsulfanyl)heptadecanamide is CC(=O)CCCSNC(=O)CCCCCCCCCCCCCCCCC1=NNNN1.
What is the InChIKey of 17-(2,3-dihydro-1H-tetrazol-5-yl)-N-(4-oxopentylsulfanyl)heptadecanamide?
The InChIKey is IRJNLEFJZFIAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N5O2S/c1-21(29)17-16-20-31-26-23(30)19-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-22-24-27-28-25-22/h27-28H,2-20H2,1H3,(H,24,25)(H,26,30).
What are the key properties of 17-(2,3-dihydro-1H-tetrazol-5-yl)-N-(4-oxopentylsulfanyl)heptadecanamide?
17-(2,3-dihydro-1H-tetrazol-5-yl)-N-(4-oxopentylsulfanyl)heptadecanamide has a molecular weight of 455.71 g/mol, XLogP of 5.29, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2,3-dihydro-1H-tetrazol-5-yl)-N-(4-oxopentylsulfanyl)heptadecanamide is sourced from PubChem (CID 118327229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).