2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide

C21H21ClFN3OS — CID 30739123

IUPAC2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
SMILESO=C(CN1CCN(Cc2csc3ccccc23)CC1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H21ClFN3OS/c22-18-11-16(23)5-6-19(18)24-21(27)13-26-9-7-25(8-10-26)12-15-14-28-20-4-2-1-3-17(15)20/h1-6,11,14H,7-10,12-13H2,(H,24,27)
InChIKeyHMURDXJGKHWTAJ-UHFFFAOYSA-N
MW417.94 g/mol
LogP4.45
Rot. Bonds5

About 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide

2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide (PubChem CID 30739123) has the molecular formula C21H21ClFN3OS and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
PubChem CID30739123
Molecular FormulaC21H21ClFN3OS
Molecular Weight417.94 g/mol
Exact Mass417.11
IUPAC Name2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
SMILESO=C(CN1CCN(Cc2csc3ccccc23)CC1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H21ClFN3OS/c22-18-11-16(23)5-6-19(18)24-21(27)13-26-9-7-25(8-10-26)12-15-14-28-20-4-2-1-3-17(15)20/h1-6,11,14H,7-10,12-13H2,(H,24,27)
InChIKeyHMURDXJGKHWTAJ-UHFFFAOYSA-N
XLogP4.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-3-carboxamide
CID 54585306
1-(1-Benzothiophen-3-ylmethyl)-4-(2,3-dichlorophenyl)piperazine
CID 11280344
(E)-3-(3-chlorophenyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]prop-2-enamide;hydrochloride
CID 44529060
(E)-3-(4-chlorophenyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophen-5-yl]prop-2-enamide;hydrochloride
CID 44529062
N1-(3-chloro-4-fluorophenyl)-N2-(2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(thiophen-3-yl)ethyl)oxalamide
CID 16932656
2-[(S)-2-(N-3-chloro-4-fluorophenylcarbamoylcarbonylamino)-1-(1,2,3,4-tetrahydro-2-isoquinolyl)ethyl]thiophene
CID 30717977
N-(3-chlorophenyl)-1-[(4-thiophen-2-ylphenyl)methyl]piperidine-2-carboxamide
CID 134801147
2-(1-benzothiophen-3-ylmethylsulfanyl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 2812366
2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]-N-(2-chlorophenyl)acetamide
CID 2824391
N-(2-chlorophenyl)-1-[(3-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 134802760
3-chloro-N-{4-[4-(2-fluorobenzyl)piperazin-1-yl]phenyl}-1-benzothiophene-2-carboxamide
CID 2214422
N-(3-chloro-4-fluorophenyl)-2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
CID 17496951

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide (CID 30739123) is 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide is O=C(CN1CCN(Cc2csc3ccccc23)CC1)Nc1ccc(F)cc1Cl.
What is the InChIKey of 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide?
The InChIKey is HMURDXJGKHWTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3OS/c22-18-11-16(23)5-6-19(18)24-21(27)13-26-9-7-25(8-10-26)12-15-14-28-20-4-2-1-3-17(15)20/h1-6,11,14H,7-10,12-13H2,(H,24,27).
What are the key properties of 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide?
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide has a molecular weight of 417.94 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 30739123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).