N-[1-(1-adamantyl)ethyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C23H31N5O2S — CID 16536991

IUPACN-[1-(1-adamantyl)ethyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCCOc1ccccc1-n1nnnc1SCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31N5O2S/c1-3-30-20-7-5-4-6-19(20)28-22(25-26-27-28)31-14-21(29)24-15(2)23-11-16-8-17(12-23)10-18(9-16)13-23/h4-7,15-18H,3,8-14H2,1-2H3,(H,24,29)
InChIKeyNWZJJAPSOSDLMW-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.87
Rot. Bonds8

About N-[1-(1-adamantyl)ethyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-[1-(1-adamantyl)ethyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 16536991) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID16536991
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCCOc1ccccc1-n1nnnc1SCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31N5O2S/c1-3-30-20-7-5-4-6-19(20)28-22(25-26-27-28)31-14-21(29)24-15(2)23-11-16-8-17(12-23)10-18(9-16)13-23/h4-7,15-18H,3,8-14H2,1-2H3,(H,24,29)
InChIKeyNWZJJAPSOSDLMW-UHFFFAOYSA-N
XLogP3.87
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 51306552
N-[(1R)-1-(1-adamantyl)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7674344
(2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8894003
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 41273277
ethyl N-[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate
CID 2632750
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-ynylacetamide
CID 26575544
N-(4-acetamidophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16537052
N-[(1S)-1-(1-adamantyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558331
N-[(1R)-1-(1-adamantyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558332
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(propylcarbamoyl)acetamide
CID 2613999
N-(2-chlorophenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2614104
N-(dicyclopropylmethyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 31015147

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 16536991) is N-[1-(1-adamantyl)ethyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is CCOc1ccccc1-n1nnnc1SCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is NWZJJAPSOSDLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-3-30-20-7-5-4-6-19(20)28-22(25-26-27-28)31-14-21(29)24-15(2)23-11-16-8-17(12-23)10-18(9-16)13-23/h4-7,15-18H,3,8-14H2,1-2H3,(H,24,29).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[1-(1-adamantyl)ethyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 441.60 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 16536991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).