N-(2-benzylpiperidin-1-yl)-2-[[2-[(2-benzylpiperidin-1-yl)carbamoyl]phenyl]disulfanyl]benzamide

C38H42N4O2S2 — CID 88728715

IUPACN-(2-benzylpiperidin-1-yl)-2-[[2-[(2-benzylpiperidin-1-yl)carbamoyl]phenyl]disulfanyl]benzamide
SMILESO=C(NN1CCCCC1Cc1ccccc1)c1ccccc1SSc1ccccc1C(=O)NN1CCCCC1Cc1ccccc1
InChIInChI=1S/C38H42N4O2S2/c43-37(39-41-25-13-11-19-31(41)27-29-15-3-1-4-16-29)33-21-7-9-23-35(33)45-46-36-24-10-8-22-34(36)38(44)40-42-26-14-12-20-32(42)28-30-17-5-2-6-18-30/h1-10,15-18,21-24,31-32H,11-14,19-20,25-28H2,(H,39,43)(H,40,44)
InChIKeyTXNKUMRWNMDVIV-UHFFFAOYSA-N
MW650.91 g/mol
LogP7.97
Rot. Bonds11

About N-(2-benzylpiperidin-1-yl)-2-[[2-[(2-benzylpiperidin-1-yl)carbamoyl]phenyl]disulfanyl]benzamide

N-(2-benzylpiperidin-1-yl)-2-[[2-[(2-benzylpiperidin-1-yl)carbamoyl]phenyl]disulfanyl]benzamide (PubChem CID 88728715) has the molecular formula C38H42N4O2S2 and a molecular weight of 650.91 g/mol. Its IUPAC name is N-(2-benzylpiperidin-1-yl)-2-[[2-[(2-benzylpiperidin-1-yl)carbamoyl]phenyl]disulfanyl]benzamide.

Molecular Properties

Compound NameN-(2-benzylpiperidin-1-yl)-2-[[2-[(2-benzylpiperidin-1-yl)carbamoyl]phenyl]disulfanyl]benzamide
PubChem CID88728715
Molecular FormulaC38H42N4O2S2
Molecular Weight650.91 g/mol
Exact Mass650.27
IUPAC NameN-(2-benzylpiperidin-1-yl)-2-[[2-[(2-benzylpiperidin-1-yl)carbamoyl]phenyl]disulfanyl]benzamide
SMILESO=C(NN1CCCCC1Cc1ccccc1)c1ccccc1SSc1ccccc1C(=O)NN1CCCCC1Cc1ccccc1
InChIInChI=1S/C38H42N4O2S2/c43-37(39-41-25-13-11-19-31(41)27-29-15-3-1-4-16-29)33-21-7-9-23-35(33)45-46-36-24-10-8-22-34(36)38(44)40-42-26-14-12-20-32(42)28-30-17-5-2-6-18-30/h1-10,15-18,21-24,31-32H,11-14,19-20,25-28H2,(H,39,43)(H,40,44)
InChIKeyTXNKUMRWNMDVIV-UHFFFAOYSA-N
XLogP7.97
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzylpiperidin-1-yl)-2-phenylbenzamide
CID 121318734
3-(2-benzylpiperidin-1-yl)-1-ethyl-1-phenylurea
CID 54189123
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
methyl 2-benzylazepane-1-carboxylate
CID 102314657
3-[(2R)-2-benzylpiperidin-1-yl]propanoic acid
CID 97214231
1-[2-[[2-(2-carboxypiperidine-1-carbonyl)phenyl]disulfanyl]benzoyl]piperidine-2-carboxylic acid
CID 10346856
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445
CID 86235526
CID 86235526
5-(2-benzylpiperidin-1-yl)pentanoic acid
CID 18621474
N-[(2S)-2-benzylpyrrolidin-1-yl]-1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 140536552
2-(2-benzylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 119183550
N-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethyl]-2-methylbenzamide
CID 51338008

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylpiperidin-1-yl)-2-[[2-[(2-benzylpiperidin-1-yl)carbamoyl]phenyl]disulfanyl]benzamide?
The IUPAC name of N-(2-benzylpiperidin-1-yl)-2-[[2-[(2-benzylpiperidin-1-yl)carbamoyl]phenyl]disulfanyl]benzamide (CID 88728715) is N-(2-benzylpiperidin-1-yl)-2-[[2-[(2-benzylpiperidin-1-yl)carbamoyl]phenyl]disulfanyl]benzamide.
What is the SMILES notation for N-(2-benzylpiperidin-1-yl)-2-[[2-[(2-benzylpiperidin-1-yl)carbamoyl]phenyl]disulfanyl]benzamide?
The canonical SMILES for N-(2-benzylpiperidin-1-yl)-2-[[2-[(2-benzylpiperidin-1-yl)carbamoyl]phenyl]disulfanyl]benzamide is O=C(NN1CCCCC1Cc1ccccc1)c1ccccc1SSc1ccccc1C(=O)NN1CCCCC1Cc1ccccc1.
What is the InChIKey of N-(2-benzylpiperidin-1-yl)-2-[[2-[(2-benzylpiperidin-1-yl)carbamoyl]phenyl]disulfanyl]benzamide?
The InChIKey is TXNKUMRWNMDVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O2S2/c43-37(39-41-25-13-11-19-31(41)27-29-15-3-1-4-16-29)33-21-7-9-23-35(33)45-46-36-24-10-8-22-34(36)38(44)40-42-26-14-12-20-32(42)28-30-17-5-2-6-18-30/h1-10,15-18,21-24,31-32H,11-14,19-20,25-28H2,(H,39,43)(H,40,44).
What are the key properties of N-(2-benzylpiperidin-1-yl)-2-[[2-[(2-benzylpiperidin-1-yl)carbamoyl]phenyl]disulfanyl]benzamide?
N-(2-benzylpiperidin-1-yl)-2-[[2-[(2-benzylpiperidin-1-yl)carbamoyl]phenyl]disulfanyl]benzamide has a molecular weight of 650.91 g/mol, XLogP of 7.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylpiperidin-1-yl)-2-[[2-[(2-benzylpiperidin-1-yl)carbamoyl]phenyl]disulfanyl]benzamide is sourced from PubChem (CID 88728715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).