ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate

C18H21ClN4O3S — CID 27377984

IUPACethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2csc(Nc3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C18H21ClN4O3S/c1-2-26-18(25)23-8-6-22(7-9-23)16(24)11-15-12-27-17(21-15)20-14-5-3-4-13(19)10-14/h3-5,10,12H,2,6-9,11H2,1H3,(H,20,21)
InChIKeyRTORGAYSAPVRLF-UHFFFAOYSA-N
MW408.91 g/mol
LogP3.38
Rot. Bonds5

About ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate (PubChem CID 27377984) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
PubChem CID27377984
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC Nameethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2csc(Nc3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C18H21ClN4O3S/c1-2-26-18(25)23-8-6-22(7-9-23)16(24)11-15-12-27-17(21-15)20-14-5-3-4-13(19)10-14/h3-5,10,12H,2,6-9,11H2,1H3,(H,20,21)
InChIKeyRTORGAYSAPVRLF-UHFFFAOYSA-N
XLogP3.38
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-piperidin-1-ylethanone
CID 30941985
2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 30941883
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-(3-chlorophenyl)-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxamide
CID 110368033
2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)acetamide
CID 30942110
ethyl 4-[(2-anilino-1,3-thiazol-4-yl)methyl]piperazine-1-carboxylate
CID 39894500
1-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxamide
CID 41211525
ethyl 2-[2-(3-carbamoylanilino)-1,3-thiazol-4-yl]acetate
CID 107810524
2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]-N-cyclohexylacetamide
CID 27377986
ethyl 2-[2-(3,4-dichloroanilino)-1,3-thiazol-4-yl]acetate
CID 75176428
1-pyrrolidin-1-yl-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone
CID 27377781

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate (CID 27377984) is ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2csc(Nc3cccc(Cl)c3)n2)CC1.
What is the InChIKey of ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is RTORGAYSAPVRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-2-26-18(25)23-8-6-22(7-9-23)16(24)11-15-12-27-17(21-15)20-14-5-3-4-13(19)10-14/h3-5,10,12H,2,6-9,11H2,1H3,(H,20,21).
What are the key properties of ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 408.91 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 27377984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).