1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one

C21H26N4OS — CID 46640819

IUPAC1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
SMILESCC(Sc1nnnn1Cc1ccccc1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26N4OS/c1-14(19(26)21-10-16-7-17(11-21)9-18(8-16)12-21)27-20-22-23-24-25(20)13-15-5-3-2-4-6-15/h2-6,14,16-18H,7-13H2,1H3
InChIKeyOSSQYJXUMDVZEW-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.99
Rot. Bonds6

About 1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one

1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 46640819) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID46640819
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
SMILESCC(Sc1nnnn1Cc1ccccc1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26N4OS/c1-14(19(26)21-10-16-7-17(11-21)9-18(8-16)12-21)27-20-22-23-24-25(20)13-15-5-3-2-4-6-15/h2-6,14,16-18H,7-13H2,1H3
InChIKeyOSSQYJXUMDVZEW-UHFFFAOYSA-N
XLogP3.99
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one
CID 40938645
1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
CID 24523159
(2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8894003
1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 75853131
1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one
CID 46639374
2-(1-benzyltetrazol-5-yl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 24520234
2-(1-benzyltetrazol-5-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
CID 46640476
ethyl 1-[2-(1-benzyltetrazol-5-yl)sulfanylpropanoyl]piperidine-4-carboxylate
CID 42894798
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2-cyano-3-methylbutan-2-yl)propanamide
CID 46640392
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 24520232
2-(1-benzyltetrazol-5-yl)sulfanylacetamide
CID 893684

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of 1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one (CID 46640819) is 1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one is CC(Sc1nnnn1Cc1ccccc1)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is OSSQYJXUMDVZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-14(19(26)21-10-16-7-17(11-21)9-18(8-16)12-21)27-20-22-23-24-25(20)13-15-5-3-2-4-6-15/h2-6,14,16-18H,7-13H2,1H3.
What are the key properties of 1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one?
1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 382.53 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 46640819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).