[3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone

C23H30N2OS — CID 119542667

IUPAC[3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2cccc(CSc3ccc(C)cc3C)c2)CC1
InChIInChI=1S/C23H30N2OS/c1-17-7-8-22(18(2)13-17)27-16-20-5-4-6-21(14-20)23(26)25-11-9-19(10-12-25)15-24-3/h4-8,13-14,19,24H,9-12,15-16H2,1-3H3
InChIKeyQVLDWUKQBQAEQS-UHFFFAOYSA-N
MW382.57 g/mol
LogP4.67
Rot. Bonds6

About [3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone

[3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 119542667) has the molecular formula C23H30N2OS and a molecular weight of 382.57 g/mol. Its IUPAC name is [3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID119542667
Molecular FormulaC23H30N2OS
Molecular Weight382.57 g/mol
Exact Mass382.21
IUPAC Name[3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2cccc(CSc3ccc(C)cc3C)c2)CC1
InChIInChI=1S/C23H30N2OS/c1-17-7-8-22(18(2)13-17)27-16-20-5-4-6-21(14-20)23(26)25-11-9-19(10-12-25)15-24-3/h4-8,13-14,19,24H,9-12,15-16H2,1-3H3
InChIKeyQVLDWUKQBQAEQS-UHFFFAOYSA-N
XLogP4.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-(methylaminomethyl)piperidin-1-yl]-(3-methylphenyl)methanone;hydrochloride
CID 119545466
(3-chlorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248550
(3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
CID 119381254
[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
[3-[(dimethylamino)methyl]phenyl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612772
1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
CID 119418191
(2-morpholin-4-yl-2-oxoethyl) 3-[(2,4-dimethylphenyl)sulfanylmethyl]benzoate
CID 7790691
[2-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-(4-methylphenyl)methanone
CID 119544374
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N,N-dipropylbenzamide
CID 119544153
N-[[1-[3-(aminomethyl)benzoyl]piperidin-4-yl]methyl]acetamide
CID 102735859
(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541802
1,1-dimethyl-3-[3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea;hydrochloride
CID 119545663

Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone (CID 119542667) is [3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone is CNCC1CCN(C(=O)c2cccc(CSc3ccc(C)cc3C)c2)CC1.
What is the InChIKey of [3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is QVLDWUKQBQAEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2OS/c1-17-7-8-22(18(2)13-17)27-16-20-5-4-6-21(14-20)23(26)25-11-9-19(10-12-25)15-24-3/h4-8,13-14,19,24H,9-12,15-16H2,1-3H3.
What are the key properties of [3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone?
[3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 382.57 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,4-dimethylphenyl)sulfanylmethyl]phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 119542667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).