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

C21H20Cl2N4OS — CID 30941883

IUPAC2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1csc(Nc2cccc(Cl)c2)n1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H20Cl2N4OS/c22-15-4-3-5-16(12-15)24-21-25-17(14-29-21)13-20(28)27-10-8-26(9-11-27)19-7-2-1-6-18(19)23/h1-7,12,14H,8-11,13H2,(H,24,25)
InChIKeyGKJHMBOGNMIRJB-UHFFFAOYSA-N
MW447.39 g/mol
LogP5.08
Rot. Bonds5

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

2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone (PubChem CID 30941883) has the molecular formula C21H20Cl2N4OS and a molecular weight of 447.39 g/mol. Its IUPAC name is 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
PubChem CID30941883
Molecular FormulaC21H20Cl2N4OS
Molecular Weight447.39 g/mol
Exact Mass446.07
IUPAC Name2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1csc(Nc2cccc(Cl)c2)n1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H20Cl2N4OS/c22-15-4-3-5-16(12-15)24-21-25-17(14-29-21)13-20(28)27-10-8-26(9-11-27)19-7-2-1-6-18(19)23/h1-7,12,14H,8-11,13H2,(H,24,25)
InChIKeyGKJHMBOGNMIRJB-UHFFFAOYSA-N
XLogP5.08
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-piperidin-1-ylethanone
CID 30941985
ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
CID 27377984
2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 30941964
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]ethanone
CID 30941122
N-[4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 16881375
1-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxamide
CID 41211525
1-pyrrolidin-1-yl-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone
CID 27377781
N-[4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
CID 55753116
2-(2-anilino-1,3-thiazol-4-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 27377709
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone
CID 30940520
1-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-fluorophenyl)urea
CID 41159437
N-(3-chlorophenyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxamide
CID 110368033

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone (CID 30941883) is 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone is O=C(Cc1csc(Nc2cccc(Cl)c2)n1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone?
The InChIKey is GKJHMBOGNMIRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4OS/c22-15-4-3-5-16(12-15)24-21-25-17(14-29-21)13-20(28)27-10-8-26(9-11-27)19-7-2-1-6-18(19)23/h1-7,12,14H,8-11,13H2,(H,24,25).
What are the key properties of 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone?
2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 447.39 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 30941883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).