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

C19H27N5OS — CID 11911455

IUPAC(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESCc1cccc(C)c1-n1nnnc1S[C@@H](C)C(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C19H27N5OS/c1-12-8-6-9-13(2)17(12)24-19(20-21-22-24)26-16(5)18(25)23-14(3)10-7-11-15(23)4/h6,8-9,14-16H,7,10-11H2,1-5H3/t14-,15-,16-/m0/s1
InChIKeyDSCHCQLVISUIGP-JYJNAYRXSA-N
MW373.53 g/mol
LogP3.55
Rot. Bonds4

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

(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 11911455) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
PubChem CID11911455
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESCc1cccc(C)c1-n1nnnc1S[C@@H](C)C(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C19H27N5OS/c1-12-8-6-9-13(2)17(12)24-19(20-21-22-24)26-16(5)18(25)23-14(3)10-7-11-15(23)4/h6,8-9,14-16H,7,10-11H2,1-5H3/t14-,15-,16-/m0/s1
InChIKeyDSCHCQLVISUIGP-JYJNAYRXSA-N
XLogP3.55
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 53.55
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
(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7455254
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-dimethylpropanamide
CID 51210202
(2S)-N-(cyclohexylmethyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40729706
(2S)-N-(cyclohexylcarbamoyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7660981
1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole
CID 47110053
(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7646738
(2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8916727
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 43026910
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7660990
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 7532959

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (CID 11911455) is (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is Cc1cccc(C)c1-n1nnnc1S[C@@H](C)C(=O)N1[C@@H](C)CCC[C@@H]1C.
What is the InChIKey of (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is DSCHCQLVISUIGP-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-12-8-6-9-13(2)17(12)24-19(20-21-22-24)26-16(5)18(25)23-14(3)10-7-11-15(23)4/h6,8-9,14-16H,7,10-11H2,1-5H3/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
(2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 373.53 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 11911455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).