2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-3-ylethyl)acetamide

C24H25ClN4O4S2 — CID 174460785

IUPAC2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-3-ylethyl)acetamide
SMILESC=CC(c1cc2ccc(Cl)cc2s1)S(=O)(=O)N1CCN(CC(=O)NCCc2cccnc2)C(=O)C1
InChIInChI=1S/C24H25ClN4O4S2/c1-2-22(21-12-18-5-6-19(25)13-20(18)34-21)35(32,33)29-11-10-28(24(31)16-29)15-23(30)27-9-7-17-4-3-8-26-14-17/h2-6,8,12-14,22H,1,7,9-11,15-16H2,(H,27,30)
InChIKeyABSJFTWGNYIXEI-UHFFFAOYSA-N
MW533.08 g/mol
LogP3.01
Rot. Bonds9

About 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-3-ylethyl)acetamide

2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-3-ylethyl)acetamide (PubChem CID 174460785) has the molecular formula C24H25ClN4O4S2 and a molecular weight of 533.08 g/mol. Its IUPAC name is 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-3-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-3-ylethyl)acetamide
PubChem CID174460785
Molecular FormulaC24H25ClN4O4S2
Molecular Weight533.08 g/mol
Exact Mass532.10
IUPAC Name2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-3-ylethyl)acetamide
SMILESC=CC(c1cc2ccc(Cl)cc2s1)S(=O)(=O)N1CCN(CC(=O)NCCc2cccnc2)C(=O)C1
InChIInChI=1S/C24H25ClN4O4S2/c1-2-22(21-12-18-5-6-19(25)13-20(18)34-21)35(32,33)29-11-10-28(24(31)16-29)15-23(30)27-9-7-17-4-3-8-26-14-17/h2-6,8,12-14,22H,1,7,9-11,15-16H2,(H,27,30)
InChIKeyABSJFTWGNYIXEI-UHFFFAOYSA-N
XLogP3.01
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.08
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[5-[2-[[2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]imidazol-1-yl]ethyl formate
CID 174447687
2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]piperazin-1-yl]ethanethioamide
CID 175240560
N-[2-(3-chlorophenyl)ethyl]-4-pyridin-3-ylbutanamide
CID 110416616
2-(2,5-dichlorophenoxy)-N-(2-pyridin-3-ylethyl)acetamide
CID 24672717
2-[4-(methanesulfonamido)triazol-1-yl]-N-(2-pyridin-3-ylethyl)acetamide
CID 112530359
N-[2-(2,4-dichlorophenyl)ethyl]-3-pyridin-3-ylpropanamide
CID 9269490
(3S)-3-(3-chlorophenyl)-3-phenyl-N-(2-pyridin-3-ylethyl)propanamide
CID 97283539
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 110706299
2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]-N-(2-pyridin-3-ylethyl)acetamide
CID 155505666
methyl 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]acetate
CID 67014197
2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide
CID 67014253
N-[2-(2,4-dichlorophenyl)ethyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947644

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-3-ylethyl)acetamide?
The IUPAC name of 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-3-ylethyl)acetamide (CID 174460785) is 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-3-ylethyl)acetamide.
What is the SMILES notation for 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-3-ylethyl)acetamide?
The canonical SMILES for 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-3-ylethyl)acetamide is C=CC(c1cc2ccc(Cl)cc2s1)S(=O)(=O)N1CCN(CC(=O)NCCc2cccnc2)C(=O)C1.
What is the InChIKey of 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-3-ylethyl)acetamide?
The InChIKey is ABSJFTWGNYIXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4S2/c1-2-22(21-12-18-5-6-19(25)13-20(18)34-21)35(32,33)29-11-10-28(24(31)16-29)15-23(30)27-9-7-17-4-3-8-26-14-17/h2-6,8,12-14,22H,1,7,9-11,15-16H2,(H,27,30).
What are the key properties of 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-3-ylethyl)acetamide?
2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-3-ylethyl)acetamide has a molecular weight of 533.08 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(6-chloro-1-benzothiophen-2-yl)prop-2-enylsulfonyl]-2-oxopiperazin-1-yl]-N-(2-pyridin-3-ylethyl)acetamide is sourced from PubChem (CID 174460785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).