2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]-N-methylacetamide

C19H19ClN4O4S3 — CID 67014367

IUPAC2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]-N-methylacetamide
SMILESCNC(=O)Cc1csc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)n1
InChIInChI=1S/C19H19ClN4O4S3/c1-21-16(25)8-14-11-29-17(22-14)9-23-4-5-24(10-18(23)26)31(27,28)19-6-12-2-3-13(20)7-15(12)30-19/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,21,25)
InChIKeyBOQXWPQBBXCQKC-UHFFFAOYSA-N
MW499.04 g/mol
LogP2.33
Rot. Bonds6

About 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]-N-methylacetamide

2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]-N-methylacetamide (PubChem CID 67014367) has the molecular formula C19H19ClN4O4S3 and a molecular weight of 499.04 g/mol. Its IUPAC name is 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]-N-methylacetamide
PubChem CID67014367
Molecular FormulaC19H19ClN4O4S3
Molecular Weight499.04 g/mol
Exact Mass498.03
IUPAC Name2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]-N-methylacetamide
SMILESCNC(=O)Cc1csc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)n1
InChIInChI=1S/C19H19ClN4O4S3/c1-21-16(25)8-14-11-29-17(22-14)9-23-4-5-24(10-18(23)26)31(27,28)19-6-12-2-3-13(20)7-15(12)30-19/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,21,25)
InChIKeyBOQXWPQBBXCQKC-UHFFFAOYSA-N
XLogP2.33
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]-N-methylacetamide?
The IUPAC name of 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]-N-methylacetamide (CID 67014367) is 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]-N-methylacetamide is CNC(=O)Cc1csc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)n1.
What is the InChIKey of 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]-N-methylacetamide?
The InChIKey is BOQXWPQBBXCQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4S3/c1-21-16(25)8-14-11-29-17(22-14)9-23-4-5-24(10-18(23)26)31(27,28)19-6-12-2-3-13(20)7-15(12)30-19/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,21,25).
What are the key properties of 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]-N-methylacetamide?
2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]-N-methylacetamide has a molecular weight of 499.04 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]-1,3-thiazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 67014367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).