[1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methyl N-(1-benzothiophen-3-ylmethyl)carbamate

C23H24Cl2N2O2S — CID 6736865

IUPAC[1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methyl N-(1-benzothiophen-3-ylmethyl)carbamate
SMILESO=C(NCc1csc2ccccc12)OCC1CCCCN1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C23H24Cl2N2O2S/c24-20-8-5-9-21(25)19(20)13-27-11-4-3-6-17(27)14-29-23(28)26-12-16-15-30-22-10-2-1-7-18(16)22/h1-2,5,7-10,15,17H,3-4,6,11-14H2,(H,26,28)
InChIKeyLISIOUJLQSLMQY-UHFFFAOYSA-N
MW463.43 g/mol
LogP6.49
Rot. Bonds6

About [1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methyl N-(1-benzothiophen-3-ylmethyl)carbamate

[1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methyl N-(1-benzothiophen-3-ylmethyl)carbamate (PubChem CID 6736865) has the molecular formula C23H24Cl2N2O2S and a molecular weight of 463.43 g/mol. Its IUPAC name is [1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methyl N-(1-benzothiophen-3-ylmethyl)carbamate.

Molecular Properties

Compound Name[1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methyl N-(1-benzothiophen-3-ylmethyl)carbamate
PubChem CID6736865
Molecular FormulaC23H24Cl2N2O2S
Molecular Weight463.43 g/mol
Exact Mass462.09
IUPAC Name[1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methyl N-(1-benzothiophen-3-ylmethyl)carbamate
SMILESO=C(NCc1csc2ccccc12)OCC1CCCCN1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C23H24Cl2N2O2S/c24-20-8-5-9-21(25)19(20)13-27-11-4-3-6-17(27)14-29-23(28)26-12-16-15-30-22-10-2-1-7-18(16)22/h1-2,5,7-10,15,17H,3-4,6,11-14H2,(H,26,28)
InChIKeyLISIOUJLQSLMQY-UHFFFAOYSA-N
XLogP6.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1-benzothiophen-3-ylmethyl)piperidin-2-yl]propan-2-ol
CID 114337925
1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol
CID 114338668
[(2S)-1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methanamine
CID 29080623
2-(1-benzothiophen-3-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 46261254
N-(1-benzothiophen-3-ylmethyl)-1-cyclohexylmethanamine
CID 55198456
N-(1-benzothiophen-3-ylmethyl)cycloheptanamine
CID 55199785
1-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 113321883
2-(1-benzothiophen-3-yl)-1-cyclooctylethanone
CID 80602136
N-(1-benzothiophen-3-ylmethyl)-2,6-dichloroaniline
CID 65468569
N-[[1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methyl]-2-methylpropan-1-amine
CID 63528020
4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79529921
N-(1-benzothiophen-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55785774

Frequently Asked Questions

What is the IUPAC name of [1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methyl N-(1-benzothiophen-3-ylmethyl)carbamate?
The IUPAC name of [1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methyl N-(1-benzothiophen-3-ylmethyl)carbamate (CID 6736865) is [1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methyl N-(1-benzothiophen-3-ylmethyl)carbamate.
What is the SMILES notation for [1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methyl N-(1-benzothiophen-3-ylmethyl)carbamate?
The canonical SMILES for [1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methyl N-(1-benzothiophen-3-ylmethyl)carbamate is O=C(NCc1csc2ccccc12)OCC1CCCCN1Cc1c(Cl)cccc1Cl.
What is the InChIKey of [1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methyl N-(1-benzothiophen-3-ylmethyl)carbamate?
The InChIKey is LISIOUJLQSLMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O2S/c24-20-8-5-9-21(25)19(20)13-27-11-4-3-6-17(27)14-29-23(28)26-12-16-15-30-22-10-2-1-7-18(16)22/h1-2,5,7-10,15,17H,3-4,6,11-14H2,(H,26,28).
What are the key properties of [1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methyl N-(1-benzothiophen-3-ylmethyl)carbamate?
[1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methyl N-(1-benzothiophen-3-ylmethyl)carbamate has a molecular weight of 463.43 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,6-dichlorophenyl)methyl]piperidin-2-yl]methyl N-(1-benzothiophen-3-ylmethyl)carbamate is sourced from PubChem (CID 6736865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).