(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one

C17H22ClN5OS — CID 7455254

IUPAC(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)Sc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClN5OS/c1-11-5-4-6-12(2)22(11)16(24)13(3)25-17-19-20-21-23(17)15-9-7-14(18)8-10-15/h7-13H,4-6H2,1-3H3/t11-,12+,13-/m1/s1
InChIKeyIQTVHGMEQYHENY-FRRDWIJNSA-N
MW379.92 g/mol
LogP3.59
Rot. Bonds4

About (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one

(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 7455254) has the molecular formula C17H22ClN5OS and a molecular weight of 379.92 g/mol. Its IUPAC name is (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
PubChem CID7455254
Molecular FormulaC17H22ClN5OS
Molecular Weight379.92 g/mol
Exact Mass379.12
IUPAC Name(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)Sc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClN5OS/c1-11-5-4-6-12(2)22(11)16(24)13(3)25-17-19-20-21-23(17)15-9-7-14(18)8-10-15/h7-13H,4-6H2,1-3H3/t11-,12+,13-/m1/s1
InChIKeyIQTVHGMEQYHENY-FRRDWIJNSA-N
XLogP3.59
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7465456
(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7465454
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 11911455
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2610511
(2R)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7240842
(2R)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7210403
(2R)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7713689
(2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8997529
(2S)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8997526
2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7436462
(2S)-N-cyclopentyl-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7713686
(2R)-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylpropanamide
CID 98322356

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (CID 7455254) is (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)Sc1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is IQTVHGMEQYHENY-FRRDWIJNSA-N. The full InChI is InChI=1S/C17H22ClN5OS/c1-11-5-4-6-12(2)22(11)16(24)13(3)25-17-19-20-21-23(17)15-9-7-14(18)8-10-15/h7-13H,4-6H2,1-3H3/t11-,12+,13-/m1/s1.
What are the key properties of (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 379.92 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 7455254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).