(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one

C17H23N5OS — CID 7465456

IUPAC(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C17H23N5OS/c1-12-8-7-9-13(2)21(12)16(23)14(3)24-17-18-19-20-22(17)15-10-5-4-6-11-15/h4-6,10-14H,7-9H2,1-3H3/t12-,13-,14-/m1/s1
InChIKeyYCAVRUOMSPLZFO-MGPQQGTHSA-N
MW345.47 g/mol
LogP2.93
Rot. Bonds4

About (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one

(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 7465456) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID7465456
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)Sc1nnnn1-c1ccccc1
InChIInChI=1S/C17H23N5OS/c1-12-8-7-9-13(2)21(12)16(23)14(3)24-17-18-19-20-22(17)15-10-5-4-6-11-15/h4-6,10-14H,7-9H2,1-3H3/t12-,13-,14-/m1/s1
InChIKeyYCAVRUOMSPLZFO-MGPQQGTHSA-N
XLogP2.93
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one with MolForge

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Related Compounds

(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7465454
(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7455254
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 11911455
(2R)-2-(1-phenyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7465434
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2408269
N-(2,3-dimethylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 4828172
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 11915021
N,N-dimethyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 17398164
(2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7762419
(2S)-N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2621223
(2R)-2-(1-phenyltetrazol-5-yl)sulfanyl-N-(propan-2-ylcarbamoyl)propanamide
CID 9274512
N-tert-butyl-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 51233862

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one (CID 7465456) is (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one is C[C@@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)Sc1nnnn1-c1ccccc1.
What is the InChIKey of (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is YCAVRUOMSPLZFO-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-12-8-7-9-13(2)21(12)16(23)14(3)24-17-18-19-20-22(17)15-10-5-4-6-11-15/h4-6,10-14H,7-9H2,1-3H3/t12-,13-,14-/m1/s1.
What are the key properties of (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 345.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 7465456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).