4-benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine

C28H31NS2 — CID 127026895

IUPAC4-benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine
SMILESc1ccc(CC2CCN(CC3CSC(c4ccccc4)(c4ccccc4)S3)CC2)cc1
InChIInChI=1S/C28H31NS2/c1-4-10-23(11-5-1)20-24-16-18-29(19-17-24)21-27-22-30-28(31-27,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,24,27H,16-22H2
InChIKeyUZCWAVQPQQKHPK-UHFFFAOYSA-N
MW445.70 g/mol
LogP6.69
Rot. Bonds6

About 4-benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine

4-benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine (PubChem CID 127026895) has the molecular formula C28H31NS2 and a molecular weight of 445.70 g/mol. Its IUPAC name is 4-benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine
PubChem CID127026895
Molecular FormulaC28H31NS2
Molecular Weight445.70 g/mol
Exact Mass445.19
IUPAC Name4-benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine
SMILESc1ccc(CC2CCN(CC3CSC(c4ccccc4)(c4ccccc4)S3)CC2)cc1
InChIInChI=1S/C28H31NS2/c1-4-10-23(11-5-1)20-24-16-18-29(19-17-24)21-27-22-30-28(31-27,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,24,27H,16-22H2
InChIKeyUZCWAVQPQQKHPK-UHFFFAOYSA-N
XLogP6.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.70
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-1-(cyclopentylmethyl)piperidine
CID 82089376
cis-(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexan-1-amine
CID 131851979
4-benzyl-1-methylpiperidine;ethane
CID 142009767
2-[(4-benzylpiperidin-1-yl)methyl]cyclopentan-1-ol
CID 62610936
2-[(4-benzylpiperidin-1-yl)methyl]cyclohexan-1-ol
CID 62610935
4-benzyl-1-(3,4-dihydro-2H-chromen-3-ylmethyl)piperidine;hydrochloride
CID 11152526
4-benzyl-1-[[(1R)-4-ethylcyclooctyl]methyl]piperidine
CID 142080658
4-benzyl-1-(3,4-dihydro-2H-chromen-2-ylmethyl)piperidine
CID 11220953
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-ylmethyl)-4-benzylpiperidine
CID 162283808
4-benzyl-1-(3-methylbutyl)piperidine
CID 59512021
4-benzyl-1-(2-methylsulfanylethyl)piperidine
CID 112796308
4-benzyl-1-[(3-tert-butylcyclopentyl)methyl]piperidine
CID 58110987

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine?
The IUPAC name of 4-benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine (CID 127026895) is 4-benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine?
The canonical SMILES for 4-benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine is c1ccc(CC2CCN(CC3CSC(c4ccccc4)(c4ccccc4)S3)CC2)cc1.
What is the InChIKey of 4-benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine?
The InChIKey is UZCWAVQPQQKHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NS2/c1-4-10-23(11-5-1)20-24-16-18-29(19-17-24)21-27-22-30-28(31-27,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,24,27H,16-22H2.
What are the key properties of 4-benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine?
4-benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine has a molecular weight of 445.70 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(2,2-diphenyl-1,3-dithiolan-4-yl)methyl]piperidine is sourced from PubChem (CID 127026895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).