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

C22H25NO2S — CID 45240033

IUPAC3-methylsulfanyl-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
SMILESCSCCC(=O)N1CCCC(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
InChIKeyNTNRXYSYUGTQCX-UHFFFAOYSA-N
MW367.51 g/mol
LogP4.53
Rot. Bonds6

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

3-methylsulfanyl-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one (PubChem CID 45240033) has the molecular formula C22H25NO2S and a molecular weight of 367.51 g/mol. Its IUPAC name is 3-methylsulfanyl-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
PubChem CID45240033
Molecular FormulaC22H25NO2S
Molecular Weight367.51 g/mol
Exact Mass367.16
IUPAC Name3-methylsulfanyl-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one
SMILESCSCCC(=O)N1CCCC(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
InChIKeyNTNRXYSYUGTQCX-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-methylsulfanyl-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one (CID 45240033) is 3-methylsulfanyl-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-methylsulfanyl-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-methylsulfanyl-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one is CSCCC(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 3-methylsulfanyl-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one?
The InChIKey is NTNRXYSYUGTQCX-UHFFFAOYSA-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.
What are the key properties of 3-methylsulfanyl-1-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one?
3-methylsulfanyl-1-[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-[3-(4-phenylbenzoyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 45240033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).