2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide

C20H25ClN4O4S2 — CID 67014253

IUPAC2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)CC1
InChIInChI=1S/C20H25ClN4O4S2/c21-16-2-1-15-9-20(30-17(15)10-16)31(28,29)25-8-7-24(19(27)13-25)11-14-3-5-23(6-4-14)12-18(22)26/h1-2,9-10,14H,3-8,11-13H2,(H2,22,26)
InChIKeyNBEZZGRGQPOHCB-UHFFFAOYSA-N
MW485.03 g/mol
LogP1.58
Rot. Bonds6

About 2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide

2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide (PubChem CID 67014253) has the molecular formula C20H25ClN4O4S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is 2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide
PubChem CID67014253
Molecular FormulaC20H25ClN4O4S2
Molecular Weight485.03 g/mol
Exact Mass484.10
IUPAC Name2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)CC1
InChIInChI=1S/C20H25ClN4O4S2/c21-16-2-1-15-9-20(30-17(15)10-16)31(28,29)25-8-7-24(19(27)13-25)11-14-3-5-23(6-4-14)12-18(22)26/h1-2,9-10,14H,3-8,11-13H2,(H2,22,26)
InChIKeyNBEZZGRGQPOHCB-UHFFFAOYSA-N
XLogP1.58
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide (CID 67014253) is 2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide is NC(=O)CN1CCC(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)CC1.
What is the InChIKey of 2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide?
The InChIKey is NBEZZGRGQPOHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O4S2/c21-16-2-1-15-9-20(30-17(15)10-16)31(28,29)25-8-7-24(19(27)13-25)11-14-3-5-23(6-4-14)12-18(22)26/h1-2,9-10,14H,3-8,11-13H2,(H2,22,26).
What are the key properties of 2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide?
2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide has a molecular weight of 485.03 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 67014253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).