2-benzylsulfanyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide

C28H32N2OS — CID 132673259

IUPAC2-benzylsulfanyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
SMILESCC1CCN(c2ccc(C(C)NC(=O)c3ccccc3SCc3ccccc3)cc2)CC1
InChIInChI=1S/C28H32N2OS/c1-21-16-18-30(19-17-21)25-14-12-24(13-15-25)22(2)29-28(31)26-10-6-7-11-27(26)32-20-23-8-4-3-5-9-23/h3-15,21-22H,16-20H2,1-2H3,(H,29,31)
InChIKeyGPKBNMQQYQMYNZ-UHFFFAOYSA-N
MW444.64 g/mol
LogP6.71
Rot. Bonds7

About 2-benzylsulfanyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide

2-benzylsulfanyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide (PubChem CID 132673259) has the molecular formula C28H32N2OS and a molecular weight of 444.64 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
PubChem CID132673259
Molecular FormulaC28H32N2OS
Molecular Weight444.64 g/mol
Exact Mass444.22
IUPAC Name2-benzylsulfanyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
SMILESCC1CCN(c2ccc(C(C)NC(=O)c3ccccc3SCc3ccccc3)cc2)CC1
InChIInChI=1S/C28H32N2OS/c1-21-16-18-30(19-17-21)25-14-12-24(13-15-25)22(2)29-28(31)26-10-6-7-11-27(26)32-20-23-8-4-3-5-9-23/h3-15,21-22H,16-20H2,1-2H3,(H,29,31)
InChIKeyGPKBNMQQYQMYNZ-UHFFFAOYSA-N
XLogP6.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-methylsulfanylbenzamide
CID 132655322
2-chloro-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 99994165
2,4,5-trimethyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 100711058
1-benzyl-N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 94013631
2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide
CID 19062812
1-[(2-methylphenyl)methyl]-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 94013633
N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-1-phenylcyclopentane-1-carboxamide
CID 100688576
2-(2-methoxyphenoxy)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]propanamide
CID 132660324
2-benzylsulfanyl-N-cyclopropylbenzamide
CID 41455363
2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 110244400
N-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 30217444
(2-benzylsulfanylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 2997168

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide?
The IUPAC name of 2-benzylsulfanyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide (CID 132673259) is 2-benzylsulfanyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide?
The canonical SMILES for 2-benzylsulfanyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide is CC1CCN(c2ccc(C(C)NC(=O)c3ccccc3SCc3ccccc3)cc2)CC1.
What is the InChIKey of 2-benzylsulfanyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide?
The InChIKey is GPKBNMQQYQMYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2OS/c1-21-16-18-30(19-17-21)25-14-12-24(13-15-25)22(2)29-28(31)26-10-6-7-11-27(26)32-20-23-8-4-3-5-9-23/h3-15,21-22H,16-20H2,1-2H3,(H,29,31).
What are the key properties of 2-benzylsulfanyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide?
2-benzylsulfanyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide has a molecular weight of 444.64 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 132673259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).