(2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one

C22H31N5OS — CID 27047728

IUPAC(2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one
SMILESC[C@@H](Sc1nnnn1C1CCCCC1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H31N5OS/c1-17(29-22-23-24-25-27(22)20-10-6-3-7-11-20)21(28)26-14-12-19(13-15-26)16-18-8-4-2-5-9-18/h2,4-5,8-9,17,19-20H,3,6-7,10-16H2,1H3/t17-/m1/s1
InChIKeyIXXYVZKPHJPOJC-QGZVFWFLSA-N
MW413.59 g/mol
LogP4.14
Rot. Bonds6

About (2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one

(2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 27047728) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID27047728
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC Name(2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one
SMILESC[C@@H](Sc1nnnn1C1CCCCC1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H31N5OS/c1-17(29-22-23-24-25-27(22)20-10-6-3-7-11-20)21(28)26-14-12-19(13-15-26)16-18-8-4-2-5-9-18/h2,4-5,8-9,17,19-20H,3,6-7,10-16H2,1H3/t17-/m1/s1
InChIKeyIXXYVZKPHJPOJC-QGZVFWFLSA-N
XLogP4.14
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylpropan-1-one
CID 9461174
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one
CID 55441518
1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 51073687
(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053
3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889954
(2S)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 27096965
(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8937767
(2S)-1-(4-benzylpiperidin-1-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8959865
(2S)-N-(benzylcarbamoyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 27097053
1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 46674789
(2S)-1-(4-benzylpiperidin-1-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-1-one
CID 8735182
(2S)-1-(4-benzylpiperidin-1-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one (CID 27047728) is (2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one is C[C@@H](Sc1nnnn1C1CCCCC1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is IXXYVZKPHJPOJC-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H31N5OS/c1-17(29-22-23-24-25-27(22)20-10-6-3-7-11-20)21(28)26-14-12-19(13-15-26)16-18-8-4-2-5-9-18/h2,4-5,8-9,17,19-20H,3,6-7,10-16H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one?
(2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 413.59 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperidin-1-yl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 27047728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).