2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone

C22H23ClN4O2S — CID 30941964

IUPAC2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(N2CCN(C(=O)Cc3csc(Nc4cccc(Cl)c4)n3)CC2)c1
InChIInChI=1S/C22H23ClN4O2S/c1-29-20-7-3-6-19(14-20)26-8-10-27(11-9-26)21(28)13-18-15-30-22(25-18)24-17-5-2-4-16(23)12-17/h2-7,12,14-15H,8-11,13H2,1H3,(H,24,25)
InChIKeyCOGNCQMYXZYIDS-UHFFFAOYSA-N
MW442.97 g/mol
LogP4.44
Rot. Bonds6

About 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone

2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 30941964) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID30941964
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(N2CCN(C(=O)Cc3csc(Nc4cccc(Cl)c4)n3)CC2)c1
InChIInChI=1S/C22H23ClN4O2S/c1-29-20-7-3-6-19(14-20)26-8-10-27(11-9-26)21(28)13-18-15-30-22(25-18)24-17-5-2-4-16(23)12-17/h2-7,12,14-15H,8-11,13H2,1H3,(H,24,25)
InChIKeyCOGNCQMYXZYIDS-UHFFFAOYSA-N
XLogP4.44
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]ethanone
CID 30941122
2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 30941883
ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
CID 27377984
2-(2-anilino-1,3-thiazol-4-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 27377709
2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-piperidin-1-ylethanone
CID 30941985
N-[4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 38601875
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-(methoxymethyl)-1,3-thiazol-4-yl]ethanone
CID 110374714
1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea
CID 41159437
1-[4-(3-methylphenyl)piperazin-1-yl]-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]ethanone
CID 30942475
N-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 41160022
1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-cyclopentylurea
CID 27546008
4-chloro-N-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 27443348

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone (CID 30941964) is 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone is COc1cccc(N2CCN(C(=O)Cc3csc(Nc4cccc(Cl)c4)n3)CC2)c1.
What is the InChIKey of 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is COGNCQMYXZYIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-29-20-7-3-6-19(14-20)26-8-10-27(11-9-26)21(28)13-18-15-30-22(25-18)24-17-5-2-4-16(23)12-17/h2-7,12,14-15H,8-11,13H2,1H3,(H,24,25).
What are the key properties of 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 442.97 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 30941964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).