5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide

C21H23BrN2O2S — CID 43843000

IUPAC5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCC(c2cccs2)N2CCCCC2)oc2ccc(Br)cc12
InChIInChI=1S/C21H23BrN2O2S/c1-14-16-12-15(22)7-8-18(16)26-20(14)21(25)23-13-17(19-6-5-11-27-19)24-9-3-2-4-10-24/h5-8,11-12,17H,2-4,9-10,13H2,1H3,(H,23,25)
InChIKeyCHXMTCUGXCNCSD-UHFFFAOYSA-N
MW447.40 g/mol
LogP5.52
Rot. Bonds5

About 5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide

5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide (PubChem CID 43843000) has the molecular formula C21H23BrN2O2S and a molecular weight of 447.40 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide
PubChem CID43843000
Molecular FormulaC21H23BrN2O2S
Molecular Weight447.40 g/mol
Exact Mass446.07
IUPAC Name5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCC(c2cccs2)N2CCCCC2)oc2ccc(Br)cc12
InChIInChI=1S/C21H23BrN2O2S/c1-14-16-12-15(22)7-8-18(16)26-20(14)21(25)23-13-17(19-6-5-11-27-19)24-9-3-2-4-10-24/h5-8,11-12,17H,2-4,9-10,13H2,1H3,(H,23,25)
InChIKeyCHXMTCUGXCNCSD-UHFFFAOYSA-N
XLogP5.52
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.40
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide
CID 35344004
N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 35579887
3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide
CID 35579101
5-chloro-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide
CID 17013877
5-chloro-3-methyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide
CID 35573380
5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 4807750
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide;hydrochloride
CID 52988461
3,5,6-trimethyl-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide
CID 35573034
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide
CID 35575728
5-bromo-2-hydroxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006527
4-bromo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012026
6-methyl-4-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]chromene-2-carboxamide
CID 35573765

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide (CID 43843000) is 5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCC(c2cccs2)N2CCCCC2)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide?
The InChIKey is CHXMTCUGXCNCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2S/c1-14-16-12-15(22)7-8-18(16)26-20(14)21(25)23-13-17(19-6-5-11-27-19)24-9-3-2-4-10-24/h5-8,11-12,17H,2-4,9-10,13H2,1H3,(H,23,25).
What are the key properties of 5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide?
5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide has a molecular weight of 447.40 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 43843000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).