2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid

C23H26N4O4S3 — CID 69089474

IUPAC2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(S(=O)(=O)c3ccccc3-c3ccsc3CN3CCCC3)CC2)s1
InChIInChI=1S/C23H26N4O4S3/c28-22(29)19-15-24-23(33-19)26-10-12-27(13-11-26)34(30,31)21-6-2-1-5-18(21)17-7-14-32-20(17)16-25-8-3-4-9-25/h1-2,5-7,14-15H,3-4,8-13,16H2,(H,28,29)
InChIKeyQWQFSGHZKUCHNX-UHFFFAOYSA-N
MW518.69 g/mol
LogP3.68
Rot. Bonds7

About 2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 69089474) has the molecular formula C23H26N4O4S3 and a molecular weight of 518.69 g/mol. Its IUPAC name is 2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID69089474
Molecular FormulaC23H26N4O4S3
Molecular Weight518.69 g/mol
Exact Mass518.11
IUPAC Name2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(S(=O)(=O)c3ccccc3-c3ccsc3CN3CCCC3)CC2)s1
InChIInChI=1S/C23H26N4O4S3/c28-22(29)19-15-24-23(33-19)26-10-12-27(13-11-26)34(30,31)21-6-2-1-5-18(21)17-7-14-32-20(17)16-25-8-3-4-9-25/h1-2,5-7,14-15H,3-4,8-13,16H2,(H,28,29)
InChIKeyQWQFSGHZKUCHNX-UHFFFAOYSA-N
XLogP3.68
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-benzylsulfonylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 90969521
hydroxylamine;2-[4-(4-thiophen-2-ylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 172709215
2-[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 68946323
N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride
CID 157389142
2-[4-[2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxy-1,3-thiazole-5-carboxamide;hydroxylamine
CID 172831440
2-(4-benzylpiperazin-1-yl)-N-hydroxy-1,3-thiazole-5-carboxamide
CID 11631108
N-hydroxy-2-[4-(4-pyrrolidin-1-ylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 11178108
2-[4-(3-phenylpropanoyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 69343273
2-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-1,3-thiazole
CID 58724183
1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane
CID 56541578
1-(2-phenylphenyl)sulfonylpyrrolidine
CID 51112991
2-(4-butan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62775464

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 69089474) is 2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2CCN(S(=O)(=O)c3ccccc3-c3ccsc3CN3CCCC3)CC2)s1.
What is the InChIKey of 2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is QWQFSGHZKUCHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S3/c28-22(29)19-15-24-23(33-19)26-10-12-27(13-11-26)34(30,31)21-6-2-1-5-18(21)17-7-14-32-20(17)16-25-8-3-4-9-25/h1-2,5-7,14-15H,3-4,8-13,16H2,(H,28,29).
What are the key properties of 2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 518.69 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(pyrrolidin-1-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 69089474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).