(2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one

C22H28N4O2S — CID 8894003

IUPAC(2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCCOc1ccccc1-n1nnnc1S[C@@H](C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28N4O2S/c1-3-28-19-7-5-4-6-18(19)26-21(23-24-25-26)29-14(2)20(27)22-11-15-8-16(12-22)10-17(9-15)13-22/h4-7,14-17H,3,8-13H2,1-2H3/t14-,15?,16?,17?,22?/m0/s1
InChIKeyWBZQPCNWFFQBDZ-HIGJEIRPSA-N
MW412.56 g/mol
LogP4.33
Rot. Bonds7

About (2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one

(2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one (PubChem CID 8894003) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is (2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
PubChem CID8894003
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name(2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCCOc1ccccc1-n1nnnc1S[C@@H](C)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28N4O2S/c1-3-28-19-7-5-4-6-18(19)26-21(23-24-25-26)29-14(2)20(27)22-11-15-8-16(12-22)10-17(9-15)13-22/h4-7,14-17H,3,8-13H2,1-2H3/t14-,15?,16?,17?,22?/m0/s1
InChIKeyWBZQPCNWFFQBDZ-HIGJEIRPSA-N
XLogP4.33
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 75853131
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CID 16536991
N-carbamoyl-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 4579692
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
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2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylpropanamide
CID 46642387
1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
CID 46640819
(2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one
CID 40938645
(2R)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 26297793
(2S)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
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(2R)-N-(3-acetylphenyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2613776
(2R)-N-(1,3-benzodioxol-5-yl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2613940
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methoxyphenyl)butan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one (CID 8894003) is (2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one is CCOc1ccccc1-n1nnnc1S[C@@H](C)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The InChIKey is WBZQPCNWFFQBDZ-HIGJEIRPSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-3-28-19-7-5-4-6-18(19)26-21(23-24-25-26)29-14(2)20(27)22-11-15-8-16(12-22)10-17(9-15)13-22/h4-7,14-17H,3,8-13H2,1-2H3/t14-,15?,16?,17?,22?/m0/s1.
What are the key properties of (2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
(2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one has a molecular weight of 412.56 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one is sourced from PubChem (CID 8894003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).