N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide

C34H38BrN3O3S — CID 142727836

IUPACN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide
SMILESCOc1cccc(-c2ccc3cc(CC(=O)NC4CCN(Cc5ccc(OC6CCNCC6)c(Br)c5)CC4)sc3c2)c1
InChIInChI=1S/C34H38BrN3O3S/c1-40-29-4-2-3-24(18-29)25-6-7-26-19-30(42-33(26)20-25)21-34(39)37-27-11-15-38(16-12-27)22-23-5-8-32(31(35)17-23)41-28-9-13-36-14-10-28/h2-8,17-20,27-28,36H,9-16,21-22H2,1H3,(H,37,39)
InChIKeyLEKVDODQJWHXSP-UHFFFAOYSA-N
MW648.67 g/mol
LogP6.79
Rot. Bonds9

About N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide (PubChem CID 142727836) has the molecular formula C34H38BrN3O3S and a molecular weight of 648.67 g/mol. Its IUPAC name is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide
PubChem CID142727836
Molecular FormulaC34H38BrN3O3S
Molecular Weight648.67 g/mol
Exact Mass647.18
IUPAC NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide
SMILESCOc1cccc(-c2ccc3cc(CC(=O)NC4CCN(Cc5ccc(OC6CCNCC6)c(Br)c5)CC4)sc3c2)c1
InChIInChI=1S/C34H38BrN3O3S/c1-40-29-4-2-3-24(18-29)25-6-7-26-19-30(42-33(26)20-25)21-34(39)37-27-11-15-38(16-12-27)22-23-5-8-32(31(35)17-23)41-28-9-13-36-14-10-28/h2-8,17-20,27-28,36H,9-16,21-22H2,1H3,(H,37,39)
InChIKeyLEKVDODQJWHXSP-UHFFFAOYSA-N
XLogP6.79
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.67
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-[3-(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]acetamide
CID 142727874
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[4-(4-methoxyphenyl)-1-benzothiophen-2-yl]acetamide
CID 142727888
2-(1-benzothiophen-2-yl)-N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]acetamide
CID 142727883
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-(6-cyano-1-benzothiophen-2-yl)acetamide
CID 142727824
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)furan-2-yl]acetamide
CID 142747250
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 144942935
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-ethyl-1-benzothiophene-2-carboxamide
CID 134156326
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-cyano-4-oxochromene-2-carboxamide
CID 148526924
4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]-N-(3-iodophenyl)piperazine-1-carboxamide
CID 142744653
N-(2-bromo-4-methylphenyl)-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide
CID 142744619
N-cyclohexyl-2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 22195059
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-phenoxypropanamide
CID 51123832

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide?
The IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide (CID 142727836) is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide is COc1cccc(-c2ccc3cc(CC(=O)NC4CCN(Cc5ccc(OC6CCNCC6)c(Br)c5)CC4)sc3c2)c1.
What is the InChIKey of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide?
The InChIKey is LEKVDODQJWHXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38BrN3O3S/c1-40-29-4-2-3-24(18-29)25-6-7-26-19-30(42-33(26)20-25)21-34(39)37-27-11-15-38(16-12-27)22-23-5-8-32(31(35)17-23)41-28-9-13-36-14-10-28/h2-8,17-20,27-28,36H,9-16,21-22H2,1H3,(H,37,39).
What are the key properties of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide?
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide has a molecular weight of 648.67 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[6-(3-methoxyphenyl)-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 142727836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).