N-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

C20H22N4O3S3 — CID 126661530

IUPACN-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
SMILESCCS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2csc(-c3cccs3)n2)CC1
InChIInChI=1S/C20H22N4O3S3/c1-2-30(26,27)24-11-9-23(10-12-24)17-7-4-3-6-15(17)21-19(25)16-14-29-20(22-16)18-8-5-13-28-18/h3-8,13-14H,2,9-12H2,1H3,(H,21,25)
InChIKeyDCRAATKPMUNLNB-UHFFFAOYSA-N
MW462.62 g/mol
LogP3.60
Rot. Bonds6

About N-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide

N-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 126661530) has the molecular formula C20H22N4O3S3 and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
PubChem CID126661530
Molecular FormulaC20H22N4O3S3
Molecular Weight462.62 g/mol
Exact Mass462.09
IUPAC NameN-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
SMILESCCS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2csc(-c3cccs3)n2)CC1
InChIInChI=1S/C20H22N4O3S3/c1-2-30(26,27)24-11-9-23(10-12-24)17-7-4-3-6-15(17)21-19(25)16-14-29-20(22-16)18-8-5-13-28-18/h3-8,13-14H,2,9-12H2,1H3,(H,21,25)
InChIKeyDCRAATKPMUNLNB-UHFFFAOYSA-N
XLogP3.60
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-[4-(1-aminoethylideneamino)phenyl]sulfonylpiperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 126661540
N-[2-[4-amino-4-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098117
N-[2-(3-azaspiro[5.5]undecan-3-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71142462
N-(2-ethylphenyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 9047021
N-[2-(3-aminoazetidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098037
N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 25097003
N-[2-(3-hydroxypyrrolidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 78007893
N-[2-[3-(aminomethyl)piperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098371
N-[2-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71142304
N-[2-(3-hydroxypiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098059
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71142543
N-[2-[(3S)-3-aminopiperidin-1-yl]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 71098465

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (CID 126661530) is N-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is CCS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2csc(-c3cccs3)n2)CC1.
What is the InChIKey of N-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is DCRAATKPMUNLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S3/c1-2-30(26,27)24-11-9-23(10-12-24)17-7-4-3-6-15(17)21-19(25)16-14-29-20(22-16)18-8-5-13-28-18/h3-8,13-14H,2,9-12H2,1H3,(H,21,25).
What are the key properties of N-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
N-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 126661530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).