1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone

C21H27N3O5S2 — CID 2093114

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1
InChIInChI=1S/C21H27N3O5S2/c1-28-18-4-2-17(3-5-18)22-8-10-23(11-9-22)20(25)16-19-6-7-21(30-19)31(26,27)24-12-14-29-15-13-24/h2-7H,8-16H2,1H3
InChIKeyCSBLXXUMXFKTGK-UHFFFAOYSA-N
MW465.60 g/mol
LogP1.67
Rot. Bonds6

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone (PubChem CID 2093114) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone
PubChem CID2093114
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1
InChIInChI=1S/C21H27N3O5S2/c1-28-18-4-2-17(3-5-18)22-8-10-23(11-9-22)20(25)16-19-6-7-21(30-19)31(26,27)24-12-14-29-15-13-24/h2-7H,8-16H2,1H3
InChIKeyCSBLXXUMXFKTGK-UHFFFAOYSA-N
XLogP1.67
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-{5-[4-(2-Isopropoxy-phenyl)-piperazin-1-ylmethyl]-thiophen-2-ylmethyl}-piperidin-2-one; hydrochloride
CID 10836245
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-thiophen-2-ylacetamide
CID 4045486
1-[(2,5-Dimethylthiophen-3-yl)sulfonyl]-4-(2-methoxyphenyl)piperazine
CID 1520541
N-(4-ethoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810603
1-(4-Methoxyphenyl)-4-{[1-(thien-2-ylsulfonyl)piperidin-4-yl]carbonyl}piperazine
CID 15988659
1-(3-Methoxyphenyl)-4-[1-(thiophene-2-sulfonyl)piperidine-4-carbonyl]piperazine
CID 16193988
1-{5-[4-(2-Methoxy-phenyl)-piperazin-1-ylmethyl]-thiophen-2-ylmethyl}-piperidin-2-one
CID 18738387
1-[4-(2-Methoxyphenyl)piperazin-1-yl]-2-(thiophen-2-yl)ethanone
CID 670139
1-(2-Ethoxyphenyl)-4-(2-thienylsulfonyl)piperazine
CID 1091553
N-methyl-N-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]thiophene-2-sulfonamide
CID 2355897
[2-(4-Methoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2369535
N-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide
CID 2372951

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone (CID 2093114) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone is COc1ccc(N2CCN(C(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone?
The InChIKey is CSBLXXUMXFKTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-28-18-4-2-17(3-5-18)22-8-10-23(11-9-22)20(25)16-19-6-7-21(30-19)31(26,27)24-12-14-29-15-13-24/h2-7H,8-16H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone has a molecular weight of 465.60 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone is sourced from PubChem (CID 2093114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).