(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone

C21H26N2OS — CID 119398266

IUPAC(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCCN(C(=O)c2ccc(SCc3ccccc3)cc2)C1
InChIInChI=1S/C21H26N2OS/c1-22-14-18-8-5-13-23(15-18)21(24)19-9-11-20(12-10-19)25-16-17-6-3-2-4-7-17/h2-4,6-7,9-12,18,22H,5,8,13-16H2,1H3
InChIKeyDCFHVEUPRVHODT-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.05
Rot. Bonds6

About (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone

(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 119398266) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID119398266
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCCN(C(=O)c2ccc(SCc3ccccc3)cc2)C1
InChIInChI=1S/C21H26N2OS/c1-22-14-18-8-5-13-23(15-18)21(24)19-9-11-20(12-10-19)25-16-17-6-3-2-4-7-17/h2-4,6-7,9-12,18,22H,5,8,13-16H2,1H3
InChIKeyDCFHVEUPRVHODT-UHFFFAOYSA-N
XLogP4.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541802
1-(4-benzylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 119167690
[3-(methylaminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone
CID 119396467
[3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
CID 119397113
2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid
CID 61403916
N-[4-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]benzamide;hydrochloride
CID 119397607
1-[4-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]propan-1-one
CID 119397428
(4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397460
[3-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 61204344
(4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205449
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 125146017
[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119491620

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone (CID 119398266) is (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone is CNCC1CCCN(C(=O)c2ccc(SCc3ccccc3)cc2)C1.
What is the InChIKey of (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is DCFHVEUPRVHODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-22-14-18-8-5-13-23(15-18)21(24)19-9-11-20(12-10-19)25-16-17-6-3-2-4-7-17/h2-4,6-7,9-12,18,22H,5,8,13-16H2,1H3.
What are the key properties of (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone?
(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 354.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 119398266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).