3-methylsulfanyl-1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one

C22H25NO2S — CID 42309522

IUPAC3-methylsulfanyl-1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
SMILESCSCCC(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C22H25NO2S/c1-26-15-13-21(24)23-14-5-8-20(16-23)22(25)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3/t20-/m1/s1
InChIKeyNTNRXYSYUGTQCX-HXUWFJFHSA-N
MW367.51 g/mol
LogP4.53
Rot. Bonds6

About 3-methylsulfanyl-1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one

3-methylsulfanyl-1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one (PubChem CID 42309522) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is 3-methylsulfanyl-1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
PubChem CID42309522
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Name3-methylsulfanyl-1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
SMILESCSCCC(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C22H25NO2S/c1-26-15-13-21(24)23-14-5-8-20(16-23)22(25)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3/t20-/m1/s1
InChIKeyNTNRXYSYUGTQCX-HXUWFJFHSA-N
XLogP4.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-Methylbenzoyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 2741000
4-Biphenylyl(1-methyl-3-piperidinyl)methanone
CID 23723212
[4-(3,5-Dimethylpiperidine-1-carbonyl)phenyl]-phenylmethanone
CID 24981653
[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-3-yl][4-(trifluoromethyl)phenyl]methanone
CID 16188239
(2,5-Difluorophenyl){1-[(methylthio)acetyl]piperidin-3-yl}methanone
CID 16191523
N-({1-[3-(methylthio)propanoyl]piperidin-3-yl}methyl)biphenyl-4-carboxamide
CID 16191809
4-Biphenylyl[1-(methoxyacetyl)-3-piperidinyl]methanone
CID 23723561
(1-But-2-ynoylpiperidin-3-yl)[4-(methylthio)phenyl]methanone
CID 23723236
4-Biphenylyl(1-propionyl-3-piperidinyl)methanone
CID 23723754
1-(4-Benzylpiperidin-1-yl)-2-phenylethane-1,2-dione
CID 53383100
1-Phenyl-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione
CID 53383782
[1-(4-Tert-butylbenzoyl)piperidin-4-yl]-phenylmethanone
CID 2740739

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-methylsulfanyl-1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one (CID 42309522) is 3-methylsulfanyl-1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-methylsulfanyl-1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-methylsulfanyl-1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one is CSCCC(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 3-methylsulfanyl-1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one?
The InChIKey is NTNRXYSYUGTQCX-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25NO2S/c1-26-15-13-21(24)23-14-5-8-20(16-23)22(25)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,20H,5,8,13-16H2,1H3/t20-/m1/s1.
What are the key properties of 3-methylsulfanyl-1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one?
3-methylsulfanyl-1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one has a molecular weight of 367.51 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-[(3R)-3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 42309522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).