1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone

C18H25N5O2S — CID 26575522

IUPAC1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCCOc1ccccc1-n1nnnc1SCC(=O)N1CCCCCCC1
InChIInChI=1S/C18H25N5O2S/c1-2-25-16-11-7-6-10-15(16)23-18(19-20-21-23)26-14-17(24)22-12-8-4-3-5-9-13-22/h6-7,10-11H,2-5,8-9,12-14H2,1H3
InChIKeyIEJOGVYMSKUESP-UHFFFAOYSA-N
MW375.50 g/mol
LogP2.95
Rot. Bonds6

About 1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone

1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 26575522) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID26575522
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCCOc1ccccc1-n1nnnc1SCC(=O)N1CCCCCCC1
InChIInChI=1S/C18H25N5O2S/c1-2-25-16-11-7-6-10-15(16)23-18(19-20-21-23)26-14-17(24)22-12-8-4-3-5-9-13-22/h6-7,10-11H,2-5,8-9,12-14H2,1H3
InChIKeyIEJOGVYMSKUESP-UHFFFAOYSA-N
XLogP2.95
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461398
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 31023482
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 17473571
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 1452283
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-ynylacetamide
CID 26575544
ethyl N-[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate
CID 2632750
N-(2-chlorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2614104
N-(4-acetamidophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16537052
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 51306552
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 2613999
ethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate
CID 16536992
methyl 4-[[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]benzoate
CID 2614039

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone (CID 26575522) is 1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone is CCOc1ccccc1-n1nnnc1SCC(=O)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is IEJOGVYMSKUESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-2-25-16-11-7-6-10-15(16)23-18(19-20-21-23)26-14-17(24)22-12-8-4-3-5-9-13-22/h6-7,10-11H,2-5,8-9,12-14H2,1H3.
What are the key properties of 1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone?
1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 375.50 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 26575522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).