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

C34H38BrN3O3S — CID 142727888

IUPACN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[4-(4-methoxyphenyl)-1-benzothiophen-2-yl]acetamide
SMILESCOc1ccc(-c2cccc3sc(CC(=O)NC4CCN(Cc5ccc(OC6CCNCC6)c(Br)c5)CC4)cc23)cc1
InChIInChI=1S/C34H38BrN3O3S/c1-40-26-8-6-24(7-9-26)29-3-2-4-33-30(29)20-28(42-33)21-34(39)37-25-13-17-38(18-14-25)22-23-5-10-32(31(35)19-23)41-27-11-15-36-16-12-27/h2-10,19-20,25,27,36H,11-18,21-22H2,1H3,(H,37,39)
InChIKeyULQLGJQFEAVUOS-UHFFFAOYSA-N
MW648.67 g/mol
LogP6.79
Rot. Bonds9

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

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[4-(4-methoxyphenyl)-1-benzothiophen-2-yl]acetamide (PubChem CID 142727888) 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-[4-(4-methoxyphenyl)-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[4-(4-methoxyphenyl)-1-benzothiophen-2-yl]acetamide
PubChem CID142727888
Molecular FormulaC34H38BrN3O3S
Molecular Weight648.67 g/mol
Exact Mass647.18
IUPAC NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[4-(4-methoxyphenyl)-1-benzothiophen-2-yl]acetamide
SMILESCOc1ccc(-c2cccc3sc(CC(=O)NC4CCN(Cc5ccc(OC6CCNCC6)c(Br)c5)CC4)cc23)cc1
InChIInChI=1S/C34H38BrN3O3S/c1-40-26-8-6-24(7-9-26)29-3-2-4-33-30(29)20-28(42-33)21-34(39)37-25-13-17-38(18-14-25)22-23-5-10-32(31(35)19-23)41-27-11-15-36-16-12-27/h2-10,19-20,25,27,36H,11-18,21-22H2,1H3,(H,37,39)
InChIKeyULQLGJQFEAVUOS-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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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[4-(4-methoxyphenyl)-1-benzothiophen-2-yl]acetamide?
The IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[4-(4-methoxyphenyl)-1-benzothiophen-2-yl]acetamide (CID 142727888) is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[4-(4-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-[4-(4-methoxyphenyl)-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[4-(4-methoxyphenyl)-1-benzothiophen-2-yl]acetamide is COc1ccc(-c2cccc3sc(CC(=O)NC4CCN(Cc5ccc(OC6CCNCC6)c(Br)c5)CC4)cc23)cc1.
What is the InChIKey of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[4-(4-methoxyphenyl)-1-benzothiophen-2-yl]acetamide?
The InChIKey is ULQLGJQFEAVUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38BrN3O3S/c1-40-26-8-6-24(7-9-26)29-3-2-4-33-30(29)20-28(42-33)21-34(39)37-25-13-17-38(18-14-25)22-23-5-10-32(31(35)19-23)41-27-11-15-36-16-12-27/h2-10,19-20,25,27,36H,11-18,21-22H2,1H3,(H,37,39).
What are the key properties of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[4-(4-methoxyphenyl)-1-benzothiophen-2-yl]acetamide?
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-2-[4-(4-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-[4-(4-methoxyphenyl)-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 142727888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).