(2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone

C20H25N3OS — CID 93011629

IUPAC(2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1nc(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)nc(C)c1C
InChIInChI=1S/C20H25N3OS/c1-14-15(2)21-20(22-16(14)3)25-18(17-10-6-4-7-11-17)19(24)23-12-8-5-9-13-23/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3/t18-/m1/s1
InChIKeyDQZHLEJINWCRAV-GOSISDBHSA-N
MW355.51 g/mol
LogP4.25
Rot. Bonds4

About (2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone

(2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 93011629) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is (2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name(2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID93011629
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name(2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1nc(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)nc(C)c1C
InChIInChI=1S/C20H25N3OS/c1-14-15(2)21-20(22-16(14)3)25-18(17-10-6-4-7-11-17)19(24)23-12-8-5-9-13-23/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3/t18-/m1/s1
InChIKeyDQZHLEJINWCRAV-GOSISDBHSA-N
XLogP4.25
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-morpholin-4-yl-2-phenyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 17409352
2-phenyl-1-pyrrolidin-1-yl-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 55737932
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 60601392
(2R)-2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25334103
2-phenyl-1-pyrrolidin-1-yl-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 24578511
(2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-morpholin-4-yl-2-phenylethanone
CID 40658340
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7696703
2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone
CID 46647295
2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-3-propan-2-ylquinazolin-4-one
CID 24654189
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone
CID 75864681
(2R)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7715733
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25379764

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of (2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone (CID 93011629) is (2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for (2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for (2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone is Cc1nc(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)nc(C)c1C.
What is the InChIKey of (2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is DQZHLEJINWCRAV-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-14-15(2)21-20(22-16(14)3)25-18(17-10-6-4-7-11-17)19(24)23-12-8-5-9-13-23/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3/t18-/m1/s1.
What are the key properties of (2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
(2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 355.51 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenyl-1-piperidin-1-yl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 93011629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).