N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methoxy-1-benzothiophene-2-carboxamide

C27H32BrN3O3S — CID 134155324

IUPACN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2sc(C(=O)NC3CCN(Cc4ccc(OC5CCNCC5)c(Br)c4)CC3)cc2c1
InChIInChI=1S/C27H32BrN3O3S/c1-33-22-3-5-25-19(15-22)16-26(35-25)27(32)30-20-8-12-31(13-9-20)17-18-2-4-24(23(28)14-18)34-21-6-10-29-11-7-21/h2-5,14-16,20-21,29H,6-13,17H2,1H3,(H,30,32)
InChIKeyHABJGLNQRWNJLH-UHFFFAOYSA-N
MW558.54 g/mol
LogP5.20
Rot. Bonds7

About N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methoxy-1-benzothiophene-2-carboxamide

N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 134155324) has the molecular formula C27H32BrN3O3S and a molecular weight of 558.54 g/mol. Its IUPAC name is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methoxy-1-benzothiophene-2-carboxamide
PubChem CID134155324
Molecular FormulaC27H32BrN3O3S
Molecular Weight558.54 g/mol
Exact Mass557.13
IUPAC NameN-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2sc(C(=O)NC3CCN(Cc4ccc(OC5CCNCC5)c(Br)c4)CC3)cc2c1
InChIInChI=1S/C27H32BrN3O3S/c1-33-22-3-5-25-19(15-22)16-26(35-25)27(32)30-20-8-12-31(13-9-20)17-18-2-4-24(23(28)14-18)34-21-6-10-29-11-7-21/h2-5,14-16,20-21,29H,6-13,17H2,1H3,(H,30,32)
InChIKeyHABJGLNQRWNJLH-UHFFFAOYSA-N
XLogP5.20
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.54
LogP ≤ 55.20
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]-5-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methoxy-1-benzothiophene-2-carboxamide (CID 134155324) is N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methoxy-1-benzothiophene-2-carboxamide is COc1ccc2sc(C(=O)NC3CCN(Cc4ccc(OC5CCNCC5)c(Br)c4)CC3)cc2c1.
What is the InChIKey of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is HABJGLNQRWNJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O3S/c1-33-22-3-5-25-19(15-22)16-26(35-25)27(32)30-20-8-12-31(13-9-20)17-18-2-4-24(23(28)14-18)34-21-6-10-29-11-7-21/h2-5,14-16,20-21,29H,6-13,17H2,1H3,(H,30,32).
What are the key properties of N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methoxy-1-benzothiophene-2-carboxamide?
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-5-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 558.54 g/mol, XLogP of 5.20, 7 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]-5-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 134155324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).