1-(1-benzothiophen-3-yl)-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one

C21H21ClN2OS — CID 10407711

IUPAC1-(1-benzothiophen-3-yl)-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1csc2ccccc12
InChIInChI=1S/C21H21ClN2OS/c22-16-5-7-17(8-6-16)24-13-11-23(12-14-24)10-9-20(25)19-15-26-21-4-2-1-3-18(19)21/h1-8,15H,9-14H2
InChIKeyAEOGPKNAMFVZTP-UHFFFAOYSA-N
MW384.93 g/mol
LogP4.95
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one

1-(1-benzothiophen-3-yl)-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 10407711) has the molecular formula C21H21ClN2OS and a molecular weight of 384.93 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
PubChem CID10407711
Molecular FormulaC21H21ClN2OS
Molecular Weight384.93 g/mol
Exact Mass384.11
IUPAC Name1-(1-benzothiophen-3-yl)-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1csc2ccccc12
InChIInChI=1S/C21H21ClN2OS/c22-16-5-7-17(8-6-16)24-13-11-23(12-14-24)10-9-20(25)19-15-26-21-4-2-1-3-18(19)21/h1-8,15H,9-14H2
InChIKeyAEOGPKNAMFVZTP-UHFFFAOYSA-N
XLogP4.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.93
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-2-carboxamide
CID 18377002
(2-Amino-4-((4-phenylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068663
(2-Amino-4-((4-(4-fluorophenyl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068665
(2-Amino-4-((4-p-tolylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068716
1-(1-Benzothien-3-ylcarbonyl)-4-(3,4-dichlorophenyl)piperazine
CID 1223722
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-3-carboxamide
CID 54585306
3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 1086050
(3-Chloro-1-benzothiophen-2-yl)[4-(4-fluorophenyl)piperazino]methanone
CID 1326252
4-(1-Benzothien-3-ylcarbonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 2932638
N-(1-benzylpiperidin-4-yl)-N-(4-chlorophenyl)thiophene-2-carboxamide
CID 44319043
(2-Amino-4-((4-(4-chlorophenyl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068666
3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1243558

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one (CID 10407711) is 1-(1-benzothiophen-3-yl)-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one is O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is AEOGPKNAMFVZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2OS/c22-16-5-7-17(8-6-16)24-13-11-23(12-14-24)10-9-20(25)19-15-26-21-4-2-1-3-18(19)21/h1-8,15H,9-14H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one?
1-(1-benzothiophen-3-yl)-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 384.93 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 10407711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).