2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone

C21H21ClN4O3S2 — CID 55669782

IUPAC2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(Cc1csc(Cc2cccc(Cl)c2)n1)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C21H21ClN4O3S2/c22-17-4-1-3-16(11-17)12-20-24-18(15-30-20)13-21(27)25-7-9-26(10-8-25)31(28,29)19-5-2-6-23-14-19/h1-6,11,14-15H,7-10,12-13H2
InChIKeyXCXGTUAVOOHVAA-UHFFFAOYSA-N
MW477.01 g/mol
LogP2.86
Rot. Bonds6

About 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone

2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 55669782) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID55669782
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC Name2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(Cc1csc(Cc2cccc(Cl)c2)n1)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C21H21ClN4O3S2/c22-17-4-1-3-16(11-17)12-20-24-18(15-30-20)13-21(27)25-7-9-26(10-8-25)31(28,29)19-5-2-6-23-14-19/h1-6,11,14-15H,7-10,12-13H2
InChIKeyXCXGTUAVOOHVAA-UHFFFAOYSA-N
XLogP2.86
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 38699951
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]ethanone
CID 55648174
2-(2-benzyl-1,3-thiazol-4-yl)-1-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 55862525
3-(2,3-dichlorophenyl)-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)propan-1-one
CID 46460569
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 34182855
2-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 55386751
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 55386843
4-[2-(3-chlorophenyl)acetyl]piperazine-1-sulfonamide
CID 62505497
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-(methoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 110374714
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]ethanone
CID 110386745
1-(4-chlorophenyl)sulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 154834810
4-(3-chlorophenyl)sulfonyl-N-[(1R)-1-pyridin-3-ylethyl]piperazine-1-carboxamide
CID 41287111

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone (CID 55669782) is 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone is O=C(Cc1csc(Cc2cccc(Cl)c2)n1)N1CCN(S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is XCXGTUAVOOHVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c22-17-4-1-3-16(11-17)12-20-24-18(15-30-20)13-21(27)25-7-9-26(10-8-25)31(28,29)19-5-2-6-23-14-19/h1-6,11,14-15H,7-10,12-13H2.
What are the key properties of 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone?
2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 477.01 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 55669782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).